In this work, Ce-doped yttria-stabilized zirconia (YSZ) and pure YSZ phases were subjected to irradiation with 14 MeV Au ions. Irradiation studies were performed to simulate long-term structural and microstructural damage due to self-irradiation in YSZ phases hosting alpha-active radioactive species. It was found that both the Ce-doped YSZ and the YSZ phases had a reasonable tolerance to irradiation at high ion fluences and the bulk crystallinity was well preserved. Nevertheless, local microstrain increased in all compounds under study after irradiation, with the Ce-doped phases being less affected than pure YSZ. Doping with cerium ions increased the microstructural stability of YSZ phases through a possible reduction in the mobility of oxygen atoms, which limits the formation of structural defects. Doping of YSZ with tetravalent actinide elements is expected to have a similar effect. Thus, YSZ phases are promising for the safe long-term storage of radioactive elements. Using synchrotron radiation diffraction, measurements of the thin irradiated layers of the Ce-YSZ and YSZ samples were performed in grazing incidence (GI) mode. A corresponding module for measurements in GI mode was developed at the Rossendorf Beamline and relevant technical details for sample alignment and data collection are also presented.

The title compound (systematic name: rac-2-hydroxy-3-methylbutanoic acid), C5H10O3, is the constitutional isomer of α-hy­droxy­butanoic acid. In the crystal, hydrogen bonds involving the alcoholic hydroxyl group give rise to centrosymmetric dimers that are extended to sheets perpendicular to the crystallographic c axis.

In the title compound, 2C7H7N2O+·C2O42−, proton transfer from oxalic acid to the N atom of the heterocycle has occurred to form a 2:1 molecular salt. In the extended structure, N—H⋯O hydrogen bonds link the components into [100] chains, which feature R22(8) and R44(14) loops.

The manganese title complex, [Mn(C7H5N2O4)2(C7H6N2O4)2(H2O)2]·2H2O, is one of the first 4-amino 3-nitro­benzoic acid (4 A3NBA) monoligand metal complexes to be synthesized. It crystallizes in the centrosymmetric monoclinic space group P21/n with the complex mol­ecules located on inversion centers. Four 4 A3NBA ligand mol­ecules are monodentately coordinated by the Mn2+ ion through the carb­oxy­lic oxygen atoms while the other two positions of the inner coordination sphere are occupied by water mol­ecules, giving rise to a distorted octa­hedron, and two water mol­ecules are in the outer coordination sphere. There are two intra­molecular hydrogen bonds in the complex mol­ecule. The first is of the common N—H⋯O=N type, while the second is a rarely occurring very strong hydrogen bond in which a common proton is shared by two uncoordinated oxygen atoms of neighboring carboxyl­ate groups. In the crystal, an intricate system of inter­molecular hydrogen bonds links the complex mol­ecules into a three-dimensional-network.

The title compound, C13H10FNO2, was obtained by the reaction of 2-bromo-4-fluoro­benzoic acid with aniline. There are two independent mol­ecules, A and B, in the asymmetric unit, with slight conformational differences: the dihedral angles between the aromatic rings are 55.63 (5) and 52.65 (5)°. Both mol­ecules feature an intra­molecular N—H⋯O hydrogen bond. In the crystal, the mol­ecules are linked by pairwise O—H⋯O hydrogen bonds to form A–B acid–acid dimers and weak C—H⋯F inter­actions further connect the dimers.

The title compound, C13H10BrNO2, was obtained by the reaction of 2,5-di­bromo­benzoic acid and aniline. The mol­ecule is twisted with a dihedral angle between the aromatic rings of 45.74 (11)° and an intr­amolecular N—H⋯O hydrogen bond is seen. In the crystal, pairwise O—H⋯O hydrogen bonds generate carb­oxy­lic acid inversion dimers.

The title compound, C15H15NO2, crystallizes with two mol­ecules in the asymmetric unit. In the crystal, the two mol­ecules associate to form an acid–acid dimer by pairwise O—H⋯O hydrogen bonds.

In the title compound, C14H14O3, the dihedral angle between the aromatic rings is 39.76 (9)°. In the crystal, the mol­ecules associate to form centrosymmetric acid–acid dimers linked by pairwise O—H⋯O hydrogen bonds. The precision of the geometric parameters in the present single-crystal study is about an order of magnitude better than the previous powder diffraction study [Chattopadhyay et al. (2013). CrystEngComm, 15, 1077–1085].

The mol­ecular structure of C18H28O4, (+)-diplodiatoxin, is described, whereby the absolute configuration of the structure of diplodiatoxin has been confirmed by single-crystal X-ray diffraction. Diplodiatoxin crystallizes in the chiral P43212 space group with one mol­ecule in the asymmetric unit.

The title compound, C14H12O3, is an α-hy­droxy­carb­oxy­lic acid whose ortho­rhom­bic polymorph has been reported earlier [Qiu et al. (2007). Inorg. Chim. Acta, 360, 1819–1824]. The asymmetric unit contains two complete mol­ecules. Classical hydrogen bonds, as well as C—H⋯O contacts, connect the mol­ecules to infinite chains along the crystallographic c-axis direction.

α-d-2'-De­oxy­ribonucleosides are products of the γ-irradiation of DNA under oxygen-free conditions and are constituents of anomeric DNA. They are not found as natural building blocks of canonical DNA. Reports on their conformational properties are limited. Herein, the single-crystal X-ray structure of α-d-2'-de­oxy­adenosine (α-dA), C10H13N5O3, and its conformational parameters were determined. In the crystalline state, α-dA forms two conformers in the asymmetric unit which are connected by hydro­gen bonds. The sugar moiety of each conformer is arranged in a `clamp'-like fashion with respect to the other conformer, forming hydro­gen bonds to its nucleobase and sugar residue. For both conformers, a syn conformation of the nucleobase with respect to the sugar moiety was found. This is contrary to the anti conformation usually preferred by α-nucleosides. The sugar conformation of both conformers is C2'-endo, and the 5'-hydroxyl groups are in a +sc orientation, probably due to the hydro­gen bonds formed by the conformers. The formation of the supra­molecular assembly of α-dA is controlled by hydro­gen bonding and stacking inter­actions, which was verified by a Hirshfeld and curvedness surface analysis. Chains of hydro­gen-bonded nucleobases extend parallel to the b direction and are linked to equivalent chains by hydro­gen bonds involving the sugar moieties to form a sheet. A com­parison of the solid-state structures of the anomeric 2'-de­oxy­adenosines revealed significant differences of their conformational parameters.

The influence of the crystal synthesis method on the crystallographic structure of caffeine–citric acid co­crystals was analyzed thanks to the synthesis of a new polymorphic form of the cocrystal. In order to com­pare the new form to the already known forms, the crystal structure of the new cocrystal (C8H10N4O2·C6H8O7) was solved by powder X-ray diffraction thanks to synchrotron experiments. The structure determination was performed using `GALLOP', a recently developed hybrid approach based on a local optimization with a particle swarm optimizer, particularly powerful when applied to the structure resolution of materials of pharmaceutical inter­est, com­pared to classical Monte-Carlo simulated annealing. The final structure was obtained through Rietveld refinement, and first-principles density functional theory (DFT) calculations were used to locate the H atoms. The symmetry is triclinic with the space group Poverline{1} and contains one mol­ecule of caffeine and one mol­ecule of citric acid per asymmetric unit. The crystallographic structure of this cocrystal involves different hydrogen-bond associations com­pared to the already known structures. The analysis of these hydrogen bonds indicates that the cocrystal obtained here is less stable than the co­crystals already identified in the literature. This analysis is confirmed by the determination of the melting point of this cocrystal, which is lower than that of the previously known co­crystals.

Geminal and vicinal bis­(tri­fluoro­methane­sulfonate) esters are highly reactive alkyl­ene synthons used as potent electrophiles in the macrocyclization of imid­azoles and the transformation of bypyridines to diquat derivatives via nucleophilic substitution reactions. Herein we report the crystal structures of methyl­ene (C3H2F6O6S2) and ethyl­ene bis­(tri­fluoro­methane­sulfonate) (C4H4F6O6S2), the first examples of a geminal and vicinal bis­(tri­fluoro­methane­sulfonate) ester characterized by single-crystal X-ray diffraction (SC-XRD). With melting points slightly below ambient temperature, both reported bis­(tri­fluoro­methane­sulfonate)s are air- and moisture-sensitive oils and were crys­tallized at 277 K to afford two-com­ponent non-merohedrally twinned crystals. The dominant inter­actions present in both com­pounds are non-classical C—H⋯O hydrogen bonds and inter­molecular C—F⋯F—C inter­actions between tri­fluoro­methyl groups. Mol­ecular electrostatic potential (MEP) cal­culations by DFT-D3 helped to qu­antify the polarity between O⋯H and F⋯F contacts to rationalize the self-sorting of both bis­(tri­fluoro­methane­sulfonate) esters in polar (non-fluorous) and non-polar (fluorous) domains within the crystal structure.

The salt ammonium 2-am­ino­mal­on­ate (systematic name: ammonium 2-aza­niumyl­propane­dioate), NH4+·C3H4NO4−, was synthesized in diethyl ether from the starting materials malonic acid, ammonia and bromine. The salt was recrystallized from water as colourless blocks. In the solid state, intra­molecular medium–strong N—H⋯O, weak C—H⋯O and weak C—H⋯N hydrogen bonds build a three-dimensional network.

The incommensurately modulated structure of (2S,3S)-2-amino-3-hy­droxy-3-methyl-4-phen­oxy­butanoic acid dihydrate (C11H15NO4·2H2O or I·2H2O) is described in the (3+1)-dimensional superspace group P212121(0β0)000 (β = 0.357). The loss of the three-dimensional periodicity is ascribed to the occupational modulation of one positionally disordered solvent water mol­ecule, where the two positions are related by a small translation [ca 0.666 (9) Å] and ∼168 (5)° rotation about one of its O—H bonds, with an average 0.624 (3):0.376 (3) occupancy ratio. The occupational modulation of this mol­ecule arises due to the com­petition between the different hy­dro­gen-bonding motifs associated with each position. The structure can be very well refined in the average approximation (all satellite reflections disregarded) in the space group P212121, with the water mol­ecule refined as disordered over two positions in a 0.625 (16):0.375 (16) ratio. The refinement in the commensurate threefold supercell approximation in the space group P1121 is also of high quality, with the six corresponding water mol­ecules exhibiting three different occupancy ratios averaging 0.635:0.365.

In the search for new active pharmaceutical ingredients, the precise control of the chemistry of cocrystals becomes essential. One crucial step within this chemistry is proton migration between cocrystal coformers to form a salt, usually anticipated by the empirical ΔpKa rule. Due to the effective role it plays in modifying intermolecular distances and interactions, pressure adds a new dimension to the ΔpKa rule. Still, this variable has been scarcely applied to induce proton-transfer reactions within these systems. In our study, high-pressure X-ray diffraction and Raman spectroscopy experiments, supported by DFT calculations, reveal modifications to the protonation states of the 4,4'-bi­pyridine (BIPY) and malonic acid (MA) cocrystal (BIPYMA) that allow the conversion of the cocrystal phase into ionic salt polymorphs. On compression, neutral BIPYMA and monoprotonated (BIPYH+MA−) species coexist up to 3.1 GPa, where a phase transition to a structure of P21/c symmetry occurs, induced by a double proton-transfer reaction forming BIPYH22+MA2−. The low-pressure C2/c phase is recovered at 2.4 GPa on decompression, leading to a 0.7 GPa hysteresis pressure range. This is one of a few studies on proton transfer in multicomponent crystals that shows how susceptible the interconversion between differently charged species is to even slight pressure changes, and how the proton transfer can be a triggering factor leading to changes in the crystal symmetry. These new data, coupled with information from previous reports on proton-transfer reactions between coformers, extend the applicability of the ΔpKa rule incorporating the pressure required to induce salt formation.

Sialic acids play crucial roles in cell surface glycans of both eukaryotic and prokaryotic organisms, mediating various biological processes, including cell–cell interactions, development, immune response, oncogenesis and host–pathogen interactions. This review focuses on the β-anomeric form of N-acetyl­neuraminic acid (Neu5Ac), particularly its binding affinity towards various proteins, as elucidated by solved protein structures. Specifically, we delve into the binding mechanisms of Neu5Ac to proteins involved in sequestering and transporting Neu5Ac in Gram-negative bacteria, with implications for drug design targeting these proteins as antimicrobial agents. Unlike the initial assumptions, structural analyses revealed significant variability in the Neu5Ac binding pockets among proteins, indicating diverse evolutionary origins and binding modes. By comparing these findings with existing structures from other systems, we can effectively highlight the intricate relationship between protein structure and Neu5Ac recognition, emphasizing the need for tailored drug design strategies to inhibit Neu5Ac-binding proteins across bacterial species.

The structures of three multicomponent crystals formed with imidazole-based drugs, namely metronidazole, ketoconazole and miconazole, in conjunction with tri­thio­cyanuric acid are characterized. Each of the obtained adducts represents a different category of crystalline molecular forms: a cocrystal, a salt and a cocrystal of salt. The structural analysis revealed that in all cases, the N—H⋯N hydrogen bond is responsible for the formation of acid–base pairs, regardless of whether proton transfer occurs or not, and these molecular pairs are combined to form unique supramolecular motifs by centrosymmetric N—H⋯S interactions between acid molecules. The complex intermolecular forces acting in characteristic patterns are discussed from the geometric and energetic perspectives, involving Hirshfeld surface analysis, pairwise energy estimation, and natural bond orbital calculations.

In the title compound, C10H8N4O3·C3H7NO, the asymmetric unit contains two crystallographically independent mol­ecules A and B, each of which has one DMF solvate mol­ecule. Mol­ecules A and B both feature intra­molecular N—H⋯O hydrogen bonds, forming S(6) ring motifs and consolidating the mol­ecular configuration. In the crystal, N—H⋯O and O—H⋯O hydrogen bonds connect mol­ecules A and B, forming R22(8) ring motifs. Weak C—H⋯O inter­actions link the mol­ecules, forming layers parallel to the (overline{2}12) plane. The DMF solvent mol­ecules are also connected to the main mol­ecules (A and B) by N—H⋯O hydrogen bonds. π–π stacking inter­actions [centroid-to-centroid distance = 3.8702 (17) Å] between the layers also increase the stability of the mol­ecular structure in the third dimension. According to the Hirshfeld surface study, O⋯H/H⋯O inter­actions are the most significant contributors to the crystal packing (27.5% for mol­ecule A and 25.1% for mol­ecule B).

A CuII coordination polymer, catena-poly[[[aqua­copper(II)]-bis­(μ-4-amino­benz­o­ato)-κ2N:O;κ2O:N] monohydrate], {[Cu(pABA)2(H2O)]·H2O}n (pABA = p-amino­benzoate, C7H4NO2−), was synthesized and characterized. It exhibits a one-dimensional chain structure extended into a three-dimensional supra­molecular assembly through hydrogen bonds and π–π inter­actions. While the twinned crystal shows a metrically ortho­rhom­bic lattice and an apparent space group Pbcm, the true symmetry is monoclinic (space group P2/c), with disordered Cu atoms and mixed roles of water mol­ecules (aqua ligand/crystallization water). The luminescence spectrum of the complex shows an emission at 345 nm, cf. 349 nm for pABAH.

The crystal structure of the sodium salt of mesotrione, namely, catena-poly[[sodium-μ3-2-[(4-methane­sulfonyl-2-nitro­phen­yl)carbon­yl]-3-oxo­cyclo­hex-1-en-1-olato] ethanol monosolvate], {[Na(C14H12NO7S)]C2H5OH}n, is described. The X-ray structural analysis results reveal that the coordination sphere is established by two chelating O atoms, the O atom of the coordinated ethanol mol­ecule, and an O atom from the methyl­sulfonyl group of a neighboring mol­ecule. Simultaneously, an O atom of the cyclo­hexane fragment serves as a bridge to a neighboring sodium ion, forming a flat Na–O–Na–O quadrangle, thereby forming a mono-periodic polymer. The structure displays O—H⋯O hydrogen bonds and C—H⋯O short contacts. Thermogravimetric analysis (TGA) data indicate that the sodium salt of mesotrione decomposes in four stages.

In the crystal of the title compound, C18H14O10·2H2O, the arene rings of the biphenyl moiety are tilted at an angle of 24.3 (1)°, while the planes passing through the carboxyl groups are rotated at angles of 8.6 (1) and 7.7 (1)° out of the plane of the benzene ring to which they are attached. The crystal structure is essentially stabilized by O—H⋯O bonds. Here, the carboxyl groups of neighbouring host mol­ecules are connected by cyclic R22(8) synthons, leading to the formation of a three-dimensional network. The water mol­ecules in turn form helical supra­molecular strands running in the direction of the crystallographic c-axis (chain-like water clusters). The second H atom of each water mol­ecule provides a link to a meth­oxy O atom of the host mol­ecule. A Hirshfeld surface analysis was performed to qu­antify the contributions of the different inter­molecular inter­actions, indicating that the most important contributions to the crystal packing are from H⋯O/O⋯H (37.0%), H⋯H (26.3%), H⋯C/C⋯H (18.5%) and C⋯O/O⋯C (9.5%) inter­actions.

The title compound, C8H7NO2, crystallizes as prismatic colourless crystals in space group Poverline{1}, with one mol­ecule in the asymmetric unit. The pyridine ring is fused to acrylic acid, forming an almost planar structure with an E-configuration about the double bond with a torsion angle of −6.1 (2)°. In the crystal, strong O—H⋯N inter­actions link the mol­ecules, forming chains along the [101] direction. Weak C—H⋯O inter­actions link adjacent chains along the [100] direction, generating an R22(14) homosynthon. Finally, π–π stacking inter­actions lead to the formation of the three-dimensional structure. The supra­molecular analysis was supported by Hirshfeld surface and two-dimensional fingerprint plot analysis, indicating that the most abundant contacts are associated with H⋯H, O⋯H/H⋯O, N⋯H/H⋯N and C⋯H/H⋯C inter­actions.

In the title compound, C24H21NO3S, the cyclopentene ring adopts an envelope conformation. In the crystal, mol­ecules are linked by C—H⋯π inter­actions, forming ribbons along the a axis. Inter­molecular C—H⋯O hydrogen bonds connect these ribbons to each other, forming layers parallel to the (0overline{1}1) plane. The mol­ecular packing is strengthened by van der Waals inter­actions between the layers. The inter­molecular contacts were qu­anti­fied using Hirshfeld surface analysis and two-dimensional fingerprint plots, revealing the relative contributions of the contacts to the crystal packing to be H⋯H 46.0%, C⋯H/H⋯C 21.1%, O⋯H/H⋯O 20.6% and S⋯H/H⋯S 9.0%.

The new palladium(II) complex, [Pd(C16H16N4O3)2](CF3COO)2·2CF3COOH, crystallizes in the triclinic space group Poverline{1} with the asymmetric unit containing half the cation (PdII site symmetry Ci), one tri­fluoro­actetate anion and one co-crystallized tri­fluoro­acetic acid mol­ecule. Two neutral chelating 2-[5-(3,4,5-tri­meth­oxy­phen­yl)-4H-1,2,4-triazol-3-yl]pyridine ligands coordinate to the PdII ion through the triazole-N and pyridine-N atoms in a distorted trans-PdN4 square-planar configuration [Pd—N 1.991 (2), 2.037 (2) Å; cis N—Pd—N 79.65 (8), 100.35 (8)°]. The complex cation is quite planar, except for the methoxo groups (δ = 0.117 Å for one of the C atoms). The planar configuration is supported by two intra­molecular C—H⋯N hydrogen bonds. In the crystal, the π–π-stacked cations are arranged in sheets parallel to the ab plane that are flanked on both sides by the tri­fluoro­acetic acid–tri­fluoro­acetate anion pairs. Apart from classical N/O—H⋯O hydrogen-bonding inter­actions, weak C—H⋯F/N/O contacts consolidate the three-dimensional architecture. Both tri­fluoro­acetic moieties were found to be disordered over two resolvable positions with a refined occupancy ratio of 0.587 (1):0.413 (17) and 0.530 (6):0.470 (6) for the protonated and deprotonated forms, respectively.

In the title compound, C15H13NO3S, the mol­ecular conformation is stable with the intra­molecular O—H⋯O hydrogen bond forming a S(7) ring motif. In the crystal, mol­ecules are connected by C—H⋯O hydrogen bonds, forming C(8) chains running along the a-axis direction. Cohesion of the packing is provided by weak van der Waals inter­actions between the chains. A Hirshfeld surface analysis was undertaken to investigate and qu­antify the inter­molecular inter­actions. The thio­phene ring is disordered in a 0.9466 (17):0.0534 (17) ratio over two positions rotated by 180°.

This title compound, C20H26O2, was isolated from the benzene fraction of the stem bark of Staudtia kamerunensis Warb. (Myristicaceae) using column chromatography techniques over silica gel. The compound was fully characterized by single-crystal X-ray diffraction, one and two-dimensional NMR spectroscopy, IR and MS spectrometry. The compound has two fused cyclo­hexane rings attached to a benzene ring, with a carb­oxy­lic acid on C-4. This cyclo­hexene ring has a chair conformation while the other adopts a half-chair conformation. The benzene ring is substituted with a propenyl moiety. The structure is characterized by inter­molecular O—H⋯O hydrogen bonds, two C—H⋯O intra­molecular hydrogen bonds and two C—H⋯π inter­actions. The mol­ecular structure confirms previous studies carried out by spectroscopic techniques.

The X-ray crystal structure data of 12-α-fluoro-3β-hy­droxy­olean-28,13β-olide methanol hemisolvate, 2C30H47FO3·CH3OH, (1), and 12-α-fluoro-3β-hy­droxy­taraxer-28,14β-olide methanol hemisolvate, 2C30H47FO3·CH3OH, (2), are described. The fluoro­lactonization of oleanolic acid using SelectfluorTM yielded a mixture of the six-membered δ-lactone (1) and the unusual seven-membered γ-lactone (2) following a 1,2-shift of methyl C-27 from C-14 to C-13.

The cyclic peptide cyclo(Val-Leu-Leu-d-Phe-Pro)2 (peptide 1) was specifically designed for structural chemistry investigations, drawing inspiration from Gramicidin S (GS). Previous studies have shown that Pro residues within 1 adopt a down-puckering conformation of the pyrrolidine ring. By incorporating fluoride-Pro with 4-trans/cis-isomers into 1, an up-puckering conformation was successfully induced. In the current investigation, introducing hy­droxy­prolines with 4-trans/cis-isomer configurations (tHyp/cHyp) into 1 gave cyclo(Val-Leu-Leu-d-Phe-tHyp)2 methanol disolvate monohydrate, C62H94N10O12·2CH4O·H2O (4), and cyclo(Val-Leu-Leu-d-Phe-cHyp)2 monohydrate, C62H94N10O12·H2O (5), respectively. However, the puckering of 4 and 5 remained in the down conformation, regardless of the geometric position of the hydroxyl group. Although the backbone structure of 4 with trans-substitution was asymmetric, the asymmetric backbone of 5 with cis-substitution was unexpected. It is speculated that the anti­cipated influence of stress from the geometric positioning, which was expected to affect the puckering, may have been mitigated by inter­actions between the hydroxyl groups of hy­droxy­proline, the solvent mol­ecules, and peptides.

The title compound, (C9H8NO)[CuCl3(C7H5NO4)]·2H2O, was prepared by reacting CuII acetate dihydrate, solid 8-hy­droxy­quinoline (8-HQ), and solid pyridine-2,6-di­carb­oxy­lic acid (H2pydc), in a 1:1:1 molar ratio, in an aqueous solution of dilute hydro­chloric acid. The CuII atom exhibits a distorted CuO2NCl3 octa­hedral geometry, coordinating two oxygen atoms and one nitro­gen atom from the tridentate H2pydc ligand and three chloride atoms; the nitro­gen atom and one chloride atom occupy the axial positions with Cu—N and Cu—Cl bond lengths of 2.011 (2) Å and 2.2067 (9) Å, respectively. In the equatorial plane, the oxygen and chloride atoms are arranged in a cis configuration, with Cu—O bond lengths of 2.366 (2) and 2.424 (2) Å, and Cu—Cl bond lengths of 2.4190 (10) and 2.3688 (11) Å. The asymmetric unit contains 8-HQ+ as a counter-ion and two uncoordinated water mol­ecules. The crystal structure features strong O—H⋯O and O—H⋯Cl hydrogen bonds as well as weak inter­actions including C—H⋯O, C—H⋯Cl, Cu—Cl⋯π, and π–π, which result in a three-dimensional network. A Hirshfeld surface analysis indicates that the most important contributions to the crystal packing involving the main residues are from H⋯Cl/Cl⋯H inter­actions, contributing 40.3% for the anion. Weak H⋯H contacts contribute 13.2% for the cation and 28.6% for the anion.

Two different multi-component crystals consisting of papaverine [1-(3,4-di­meth­oxy­benz­yl)-6,7-di­meth­oxy­iso­quinoline, C20H21NO4] and fumaric acid [C4H4O4] were obtained. Single-crystal X-ray structure analysis revealed that one, C20H21NO4·1.5C4H4O4 (I), is a salt co-crystal composed of salt-forming and non-salt-forming mol­ecules, and the other, C20H21NO4·0.5C4H4O4 (II), is a salt–co-crystal inter­mediate (i.e., in an inter­mediate state between a salt and a co-crystal). In this study, one state (crystal structure at 100 K) within the salt–co-crystal continuum is defined as the ‘inter­mediate’.

Crystal growth of 2-(3,4,5-triphen­ylphen­yl)acetic acid (1) from aceto­nitrile yields a monosolvate, C26H20O2·CH3CN, of the space group P1. In the crystal, the title mol­ecule adopts a conformation in which the three phenyl rings are arranged in a paddlewheel-like fashion around the central arene ring and the carboxyl residue is oriented nearly perpendicular to the plane of this benzene ring. Inversion-symmetric dimers of O—H⋯O-bonded mol­ecules of 1 represent the basic supra­molecular entities of the crystal structure. These dimeric mol­ecular units are further linked by C—H⋯O=C bonds to form one-dimensional supra­molecular aggregates running along the crystallographic [111] direction. Weak Car­yl—H⋯N inter­actions occur between the mol­ecules of 1 and aceto­nitrile.

INSIGHT is a Python-based software tool for processing and reducing 2D grazing-incidence wide- and small-angle X-ray scattering (GIWAXS/GISAXS) data. It offers the geometric transformation of the 2D GIWAXS/GISAXS detector image to reciprocal space, including vectorized and parallelized pixel-wise intensity correction calculations. An explicit focus on efficient data management and batch processing enables full control of large time-resolved synchrotron and laboratory data sets for a detailed analysis of kinetic GIWAXS/GISAXS studies of thin films. It processes data acquired with arbitrarily rotated detectors and performs vertical, horizontal, azimuthal and radial cuts in reciprocal space. It further allows crystallographic indexing and GIWAXS pattern simulation, and provides various plotting and export functionalities. Customized scripting offers a one-step solution to reduce, process, analyze and export findings of large in situ and operando data sets.

The capillary wave model of a liquid surface predicts both the X-ray specular reflection and the diffuse scattering around it. A quantitative method is presented to obtain the X-ray reflectivity (XRR) from a liquid surface through the diffuse scattering data around the specular reflection measured using a grazing incidence X-ray off-specular scattering (GIXOS) geometry at a fixed horizontal offset angle with respect to the plane of incidence. With this approach the entire Qz-dependent reflectivity profile can be obtained at a single, fixed incident angle. This permits a much faster acquisition of the profile than with conventional reflectometry, where the incident angle must be scanned point by point to obtain a Qz-dependent profile. The XRR derived from the GIXOS-measured diffuse scattering, referred to in this paper as pseudo-reflectivity, provides a larger Qz range compared with the reflectivity measured by conventional reflectometry. Transforming the GIXOS-measured diffuse scattering profile to pseudo-XRR opens up the GIXOS method to widely available specular XRR analysis software tools. Here the GIXOS-derived pseudo-XRR is compared with the XRR measured by specular reflectometry from two simple vapor–liquid interfaces at different surface tension, and from a hexadecyltri­methyl­ammonium bromide monolayer on a water surface. For the simple liquids, excellent agreement (beyond 11 orders of magnitude in signal) is found between the two methods, supporting the approach of using GIXOS-measured diffuse scattering to derive reflectivities. Pseudo-XRR obtained at different horizontal offset angles with respect to the plane of incidence yields indistinguishable results, and this supports the robustness of the GIXOS-XRR approach. The pseudo-XRR method can be extended to soft thin films on a liquid surface, and criteria are established for the applicability of the approach.

Still of Rita Moreno in the documentary “Rita Moreno: Just a Girl Who Decided to Go for It.”; Credit: Roadside Attractions

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Graphic novelist and artist Charles Burns, at the Mohn Broadcast Center, 9/18/2014. He's just completed his trilogy with the new book Sugar Skull.; Credit: John Rabe

Graphic novelist Charles Burns stopped by the Mohn Broadcast Center to talk with Off-Ramp host John Rabe about "Sugar Skull," which completes the trilogy that includes "X'ed Out" and "The Hive."  He's doing a signing tonight (Thurday, Sept. 18) at Skylight Books, 1818 N. Vermont Avenue in Los Feliz.

Why the trilogy? Burns says, "I had finished another book, "Black Hole," which was this very long graphic novel, all in black and white, and I wanted to do something in color, so I conceived a series of books, based on a series of my life, late '70s, the Punk Era. It started that way, and then it turned into something else."

RELATED: Miniaturist Alan Wolfson, or "Honey! I shrunk the strip club!"

The look of Burns' books:

... is drawn from one of his childhood favorites, the Belgian Tintin, who had all sorts of politically incorrect adventures:

"It's called the clear-line school of comics. And it's exactly what it sounds like: very clear lines, but perfectly rendered in color."

If there's more shadow in Burns' books than in Herge's, that's because the lines between good and bad, dark and light, reality and unreality are blurrier in Burns. The trilogy moves back and forth in time and place, including between the normal world and a bizarre world in which a character named Johnny 23 struggles with many of the same issues the protagonist in the real world, Doug, faces... including a pregnant girlfriend.

(From Sugar Skull, by Charles Burns. )

Are they two separate stories or Doug's subconscious world? Burns won't say. "That's for the reader to figure out. I don't really ever clearly explain those things at all, and I like to leave those things open. Interpretation is great, as far as I'm concerned."

Burns turns 59 on Sept. 27. How does he like approaching 60? "As far as the day-to-day landscape, things are more settled in. But as far as my sweltering, swelling, itching brain, that hasn't changed at all unfortunately."

We explore a special class of periodic graphs, ladder graphs, whose edges can coincide when embedded vertices are moved. Many of these exhibit additional non-crystallographic graph symmetries.

Rita Moreno, as seen in the documentary “Rita Moreno: Just a Girl Who Decided to Go for It.”

Guest host John Horn and KPCC film critics Claudia Puig, Peter Rainer, Lael Loewenstein and Charles Solomon review this weekend’s new movie releases on streaming and on demand platforms.

• "Rita Moreno: Just a Girl Who Decided to Go for It," at Laemmle’s theaters (Newhall, Town Center 5, NoHo 7, Claremont 5, Playhouse 7) and other select theaters 

• "Les Nôtres," at Laemmle’s Royal and Laemmle’s Virtual Cinema 

• "Rise Again: Tulsa And The Red Summer," premieres on National Geographic June 18 at 6pm PT & on Hulu June 19

• "Luca," at the El Capitan Theater (Hollywood) & Disney+

• "The Sparks Brothers," in wide release 

• "Sisters on Track," on Netflix June 24

• "Fatherhood," on Netflix

• "Truman & Tennessee: An Intimate Conversation," at Landmark’s Nuart Theater & Virtual cinemas 

• "Sweet Thing," Laemmle’s Royal and Laemmle’s Virtual Cinema

• "Summer of 85," at Laemmle’s theaters (Playhouse 7, Royal and Town Center 5) 

• "12 Mighty Orphans" in wide release

Our FilmWeek critics have been curating personal lists of their favorite TV shows and movies to binge-watch during self-quarantine. You can see recommendations from each of the critics and where you can watch them here.

With guest host John Horn 

Guests:

Claudia Puig, film critic for KPCC and president of the Los Angeles Film Critics Association (LAFCA); she tweets @ClaudiaPuig

Lael Loewenstein, film critic for KPCC and film columnist for the Santa Monica Daily Press; she tweets @LAELLO

Peter Rainer, film critic for KPCC and the Christian Science Monitor

Charles Solomon, film critic for KPCC, Animation Scoop and Animation Magazine

This content is from Southern California Public Radio. View the original story at SCPR.org.

Halima Aden attends the premiere of Netflix's Travis Scott: Look Mom I Can Fly at Barker Hangar on Aug. 27, 2019, in Santa Monica, Calif.; Credit: Rich Fury/Getty Images

For Halima Aden, the decision to walk away from a career as the world's first hijab-wearing supermodel was fairly clear cut. She's felt used for so long, she says — by the modeling industry and by UNICEF, the organization she was photographed by as a child in a refugee camp in Kenya and later served as an ambassador for.

Aden has been featured on the covers of Vogue, Elle and Allure magazines. And she walked the runway for Rihanna's Fenty Beauty and Kanye West's Yeezy.

She tells Morning Edition host Rachel Martin she wanted to be a role model for young girls while being true to herself, but she wasn't accomplishing either. Modeling, she realized, was in "direct conflict" with who she is.

"I'm not a cover girl, I'm Halima from Kakuma," she says. "I want to be the reason why girls have confidence within themselves, not the reason for their insecurity."

Aden was raised in the Kakuma refugee camp in northwestern Kenya. She and her family moved to Minnesota in 2004 when she was 7.

It was there her journey as a model began, competing for Miss Minnesota USA in 2016, seeking a scholarship. She finished in the semifinals, and says from there, modeling "fell from the sky" into her lap.

Interview Highlights

You saw [modeling] not just as a chance to wear gorgeous clothes and to have your photo in magazines but also as a way to help people.

Growing up in America, not seeing representation, not seeing anybody who dressed like me look like me, it did make me feel like, wow, what's wrong with me, you know? And I'm sure if I had if I would have had representation growing up, I would have been so much more confident to wear my hijab, to be myself, to be authentic. But to be that person, to grow up and be on the cover of magazines, I've covered everything from Vogue to Allure, some of the biggest publications in fashion. And yet I still couldn't relate personally to my own image because that's not who I really am. That's not how I really dress. That's not how my hijab really looks. And, you know, fashion, it can be a very creative field, and I completely appreciate that. But my hijab was just getting spread so thin that I knew I had to give it all away, give it up. I'm not a cover girl. I am Halima from Kakuma. I want to be the reason why girls have confidence within themselves, not the reason for their insecurity.

When you say your hijab was being kind of styled out of existence, what passed for a hijab as you were walking down those runways?

Everything. Oh, my goodness. I had jeans at one point on my head as a hijab. I had Gucci pants styled as a turban. It just didn't even make sense, and I felt so far removed from the image itself.

During the pandemic you decided to walk away from fashion and UNICEF. Was it a complicated decision?

I'll be honest with you, the feelings that I've had towards the fashion industry and UNICEF, it was just multiplying as the years went on, so it was just festering. You know, because the fashion industry is very known to use these young girls and boys while their young, age 14 to like 24, I think is the average career of a model. And then they just replace them and move on to a newer model. And same with UNICEF. They've been photographing me and using me since the time I was a baby in a refugee camp. I remember getting those headshots taken and it made me feel, it's very dehumanizing. And so I wanted to show UNICEF, too. How does it feel to be used? It's not a good feeling. And so let's stop using people.

What are you going to do [next]?

For me right now, I don't know what's next. And that's OK. That's OK, because I'm young and I have time to figure it out. And I'm grateful. I'm grateful to the people that I've met. I'm grateful to the agents that I worked with. I'm grateful for the experiences I was able to have these last four years. But at the same time, I just am also grateful that I don't have to do that anymore because it was in direct conflict with who I am as an individual, as a human being.

This content is from Southern California Public Radio. View the original story at SCPR.org.

Catawba County has upgraded a feed from its 911 Center of the information on calls regarding traffic incidents. The feed shows the type of incident reported, such as a vehicle accident, stranded motorist or vehicle fire, and gives the location of the incident. Only traffic related incidents are reported through this feed.

911 should be used only in emergencies. But if you should ever dial 911 accidently, Sheriff Coy Reid says you should not just hang up.

Evidence exists linking three cancers and two other health problems with chemicals used in herbicides in the Vietnam War, a committee of the Institute of Medicine (IOM) has concluded.

No justification currently exists for completely abandoning chemical pesticides, says a new report from the National Academies National Research Council.

The 2011 Fukushima Daiichi nuclear accident should serve as a wake-up call to nuclear plant operators and regulators on the critical importance of measuring, maintaining, and restoring cooling in spent fuel pools during severe accidents and terrorist attacks, says a new report from the National Academies of Sciences, Engineering, and Medicine.

In response to alarming evidence of high rates of depression and suicide among U.S. health care workers, the National Academy of Medicine is launching a wide-ranging “action collaborative” of multiple organizations to promote clinician well-being and resilience.

Recidivism is an inadequate measurement of a person’s success after release from prison. Researchers should develop supplementary measures that evaluate multiple areas of a person’s life — including employment, housing, health, social support, and personal well-being — and that examine interactions with the criminal justice system with more nuance.

Organizations, including those that weren’t struck by the CrowdStrike incident, should resist the temptation to attribute the IT meltdown to exceptional circumstances

Proper disclosure of a cyber-incident can help shield your business from further financial and reputational damage, and cyber-insurers can step in to help

Oceanographers from MIT and Woods Hole Oceanographic Institution report that the northeast Pacific Ocean has absorbed an increasing amount of anthropogenic carbon dioxide over the last decade, at a rate that mirrors the increase of carbon dioxide emissions pumped into the atmosphere.

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Metsä Board will write down the costs of the pre-engineering, in total approximately EUR 8 million, treated as an investment, as an item affecting comparability in the January-March 2024 operating result.