o& EXO's Suho to release new solo album By world.kbs.co.kr Published On :: 2024-05-06 EXO’s Suho will release a new solo album this month. The new EP, titled “1 to 3” will drop on May 31, more than two years after his second solo album “Grey Suit” was released in April...[more...] Full Article
o& Seventeen becomes UNESCO's first Goodwill Ambassador for Youth By world.kbs.co.kr Published On :: 2024-06-17 Seventeen has become the 1st K-pop group to be appointed UNESCO's Goodwill Ambassador for Youth. It is also the first time UNESCO has designated a youth ambassador. Seventeen has been supporting the...[more...] Full Article
o& 3aH,4H,5H,8H,9H,9aH-Cycloocta[d][1,3]dioxole-2-thione By journals.iucr.org Published On :: The thionocarbonate of trans-cyclooctenediol, C9H12O2S, crystallizes with a 9/1 disorder in the position of the R,R and S,S-enantiomers. As a result of trans-annulation, both rings adopt a twist conformation. Full Article text
o& 2-Amino-5-oxo-4-(thiophen-2-yl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile By journals.iucr.org Published On :: In the crystal structure of the title compound, intermolecular N—H⋯N and N—H⋯O hydrogen bonds form a two-dimensional supramolecular network along the ac plane, contributing to the cohesion of the crystal. Full Article text
o& Tris(4-chlorophenyl) phosphate By journals.iucr.org Published On :: In the title compound, the symmetric phosphate derived from para-chlorophenol and phosphoric acid, two of the three aromatic moieties adopt syn-orientation towards the P&z-dbnd;O bond while the last chlorophenol ring is pointing away from this bond. In the extended structure, C—H⋯O bonds connect the individual molecules into sheets lying perpendicular to the crystallographic b axis. Full Article text
o& 2,4-Dichloro-6-{N-[2-(trifluoromethyl)phenyl]carboximidoyl}phenol By journals.iucr.org Published On :: The title compound was synthesized by the condensation between trifluoromethylaniline and dichlorosalicylaldehyde by nucleophilic addition, forming a hemiaminal, followed by a dehydration to generate an imine. The compound crystallizes in an orthorhombic Pbca (Z = 8) space group with a dihedral angle of 44.70 (5)° between the two aromatic rings. In the crystal, the molecules pack together to form a zigzag pattern along the c axis. Full Article text
o& Variable temperature studies of tetrapyridinesilver(I) hexafluorophosphate and tetrapyridinesilver(I) hexafluoroantimonate By journals.iucr.org Published On :: Structures of tetrapyridinesilver(I) hexafluorophosphate and tetrapyridine silver(I) hexafluoroantimonate are reported from data collected at 300 K and 100 K. Full Article text
o& Crystal structure, Hirshfeld surface analysis, DFT and molecular docking studies of ethyl 5-amino-2-bromoisonicotinate By journals.iucr.org Published On :: Theoretical and experimental structural studies of the title compound were undertaken using X-ray and DFT methods. The interactions present in the crystal were analyzed using Hirshfeld surface and MEP surface analysis. Docking studies with a covid-19 main protease (PDB ID: 6LU7) as the target receptor indicate that the synthesized compound may be a potential candidate for pharmaceutical applications. Full Article text
o& Crystal structures of two polymorphs for fac-bromidotricarbonyl[4-(4-methoxyphenyl)-2-(pyridin-2-yl)thiazole-κ2N,N']rhenium(I) By journals.iucr.org Published On :: Crystallization of the title compound from CH2Cl2/n-pentane (1:5 v/v) at room temperature gave two polymorphs, which crystallize in monoclinic (P21/c; α form) and orthorhombic (Pna21; β form) space groups. The ReI complex molecules in either polymorph adopt a six-coordinate octahedral geometry with three facially-oriented carbonyl ligands, one bromido ligand, and two nitrogen atoms from one chelating ligand ppt-OMe. In the crystal, both polymorph α and β form di-periodic sheet-like architectures supported by multiple hydrogen bonds. Full Article text
o& Crystal structure, Hirshfeld surface, DFT and molecular docking studies of 2-{4-[(E)-(4-acetylphenyl)diazenyl]phenyl}-1-(5-bromothiophen-2-yl)ethanone; a bromine⋯oxygen type contact By journals.iucr.org Published On :: The title compound is a non-liquid crystal molecule. The molecular crystal is consolidated by C—Br⋯O&z-dbnd;C type contacts running continuously along the [001] direction. Full Article text
o& Modelling the power threshold and optimum thermal deformation of indirectly liquid-nitrogen cryo-cooled Si monochromators By journals.iucr.org Published On :: 2024-04-09 Maximizing the performance of crystal monochromators is a key aspect in the design of beamline optics for diffraction-limited synchrotron sources. Temperature and deformation of cryo-cooled crystals, illuminated by high-power beams of X-rays, can be estimated with a purely analytical model. The analysis is based on the thermal properties of cryo-cooled silicon crystals and the cooling geometry. Deformation amplitudes can be obtained, quickly and reliably. In this article the concept of threshold power conditions is introduced and defined analytically. The contribution of parameters such as liquid-nitrogen cooling efficiency, thermal contact conductance and interface contact area of the crystal with the cooling base is evaluated. The optimal crystal illumination and the base temperature are inferred, which help minimize the optics deformation. The model has been examined using finite-element analysis studies performed for several beamlines of the Diamond-II upgrade. Full Article text
o& trans-Bis[bis(diphenylphosphanyl)methane-κ2P,P']dichloridoruthenium(II): a triclinic polymorph By journals.iucr.org Published On :: 2023-11-14 The title compound, [RuCl2(C25H22P2)2] or [RuCl2(dppm)2] (dppm = bis(diphenylphosphanyl)methane, C25H22P2) crystallizes as two half-molecules (completed by inversion symmetry) in space group Poverline{1} (Z = 2), with the RuII atoms occupying inversion centers at 0,0,0 and 1/2, 1/2, 1/2, respectively. The bidentate phosphane ligands occupy equatorial positions while the chlorido ligands complete the distorted octahedral coordination spheres at axial positions. The bite angles of the phosphane chelates are similar for the two molecules [(P—Ru—P)avg. = 71.1°], while there are significant differences in the twisting of the methylene backbone, with a distance of the methylene C atom from the RuP4 plane of 0.659 (2) and 0.299 (3) Å, respectively, and also for the phenyl substituents for both molecules due to variations in weak C—H⋯Cl interactions. Full Article text
o& Methyl 1-(4-fluorobenzyl)-1H-indazole-3-carboxylate By journals.iucr.org Published On :: 2023-11-23 The title compound, C16H13FN2O2, was synthesized by nucleophilic substitution of the indazole N—H hydrogen atom of methyl 1H-indazole-3-carboxylate with 1-(bromomethyl)-4-fluorobenzene. In the crystal, some hydrogen-bond-like interactions are observed. Full Article text
o& A second crystalline modification of 2-{3-methyl-2-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-ylidene}hydrazinecarbothioamide By journals.iucr.org Published On :: 2023-11-30 A second crystalline modification of the title compound, C12H19N3S [common name: cis-jasmone thiosemicarbazone] was crystallized from tetrahydrofurane at room temperature. There is one crystallographic independent molecule in the asymmetric unit, showing disorder in the cis-jasmone chain [site-occupancy ratio = 0.590 (14):0.410 (14)]. The thiosemicarbazone entity is approximately planar, with the maximum deviation from the mean plane through the N/N/C/S/N atoms being 0.0463 (14) Å [r.m.s.d. = 0.0324 Å], while for the five-membered ring of the jasmone fragment, the maximum deviation from the mean plane through the carbon atoms amounts to 0.0465 (15) Å [r.m.s.d. = 0.0338 Å]. The molecule is not planar due to the dihedral angle between these two fragments, which is 8.93 (1)°, and due to the sp3-hybridized carbon atoms in the jasmone fragment chain. In the crystal, the molecules are connected by N—H⋯S and C—H⋯S interactions, with graph-set motifs R22(8) and R21(7), building mono-periodic hydrogen-bonded ribbons along [010]. A Hirshfeld surface analysis indicates that the major contributions for the crystal cohesion are H⋯H (67.8%), H⋯S/S⋯H (15.0%), H⋯C/C⋯H (8.5%) and H⋯N/N⋯H (5.6%) [only non-disordered atoms and those with the highest s.o.f. were considered]. This work reports the second crystalline modification of the cis-jasmone thiosemicarbazone structure, the first one being published recently [Orsoni et al. (2020). Int. J. Mol. Sci. 21, 8681–8697] with the crystals obtained in ethanol at 273 K. Full Article text
o& 2-{1-[(6R,S)-3,5,5,6,8,8-Hexamethyl-5,6,7,8-tetrahydronaphthalen-2-yl]ethylidene}-N-methylhydrazinecarbothioamide By journals.iucr.org Published On :: 2023-11-30 The reaction between a racemic mixture of (R,S)-fixolide and 4-methylthiosemicarbazide in ethanol with a 1:1 stoichiometric ratio and catalysed with HCl, yielded the title compound, C20H31N3S [common name: (R,S)-fixolide 4-methylthiosemicarbazone]. There is one crystallographically independent molecule in the asymmetric unit, which is disordered over the aliphatic ring [site-occupancy ratio = 0.667 (13):0.333 (13)]. The disorder includes the chiral C atom, the neighbouring methylene group and the methyl H atoms of the methyl group bonded to the chiral C atom. The maximum deviations from the mean plane through the disordered aliphatic ring amount to 0.328 (6) and −0.334 (6) Å [r.m.s.d. = 0.2061 Å], and −0.3677 (12) and 0.3380 (12) Å [r.m.s.d. = 0.2198 Å] for the two different sites. Both fragments show a half-chair conformation. Additionally, the N—N—C(=S)—N entity is approximately planar, with the maximum deviation from the mean plane through the selected atoms being 0.0135 (18) Å [r.m.s.d. = 0.0100 Å]. The molecule is not planar due to the dihedral angle between the thiosemicarbazone entity and the aromatic ring, which amounts to 51.8 (1)°, and due to the sp3-hybridized carbon atoms of the fixolide fragment. In the crystal, the molecules are connected by H⋯S interactions with graph-set motif C(4), forming a mono-periodic hydrogen-bonded ribbon along [100]. The Hirshfeld surface analysis suggests that the major contributions for the crystal cohesion are [(R,S)-isomers considered separately] H⋯H (75.7%), H⋯S/S⋯H (11.6%), H⋯C/C⋯H (8.3% and H⋯N/N⋯H (4.4% for both of them). Full Article text
o& meso-α,α-5,15-Bis(o-nicotinamidophenyl)-10,20-diphenylporphyrin n-hexane monosolvate By journals.iucr.org Published On :: 2023-12-22 The structure of the title solvated porphyrin, C56H38N8O2·C6H14, is reported. Two porphyrin molecules, one ordered and one disordered n-hexane solvate molecules are present in its asymmetric unit. The porphyrin macrocycle shows a characteristic saddle-shaped distortion, and the maximum deviation from the mean plane for non-hydrogen atoms is 0.48 Å. N—H⋯N, N—H⋯O, and C—H⋯O hydrogen bonds, as well as π–π interactions, are observed in the crystal structure. Full Article text
o& 2-{3-Methyl-2-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-ylidene}-N-phenylhydrazinecarbothioamide. Corrigendum By journals.iucr.org Published On :: 2024-01-31 In the paper by Oliveira et al. [IUCrData (2023), 8, x230971], there was an error in the name of the first author. Full Article text
o& N-Methyl-2-{3-methyl-2-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-ylidene}hydrazinecarbothioamide By journals.iucr.org Published On :: 2024-01-09 The equimolar and hydrochloric acid-catalysed reaction between cis-jasmone and 4-methylthiosemicarbazide in ethanolic solution yields the title compound, C13H21N3S (common name: cis-jasmone 4-methylthiosemicarbazone). Two molecules with all atoms in general positions are present in the asymmetric unit. In one of them, the carbon chain is disordered [site occupancy ratio = 0.821 (3):0.179 (3)]. The thiosemicarbazone entities [N—N—C(=S)—N] are approximately planar, with the maximum deviation from the mean plane through the selected atoms being −0.0115 (16) Å (r.m.s.d. = 0.0078 Å) for the non-disordered molecule and 0.0052 (14) Å (r.m.s.d. = 0.0031 Å) for the disordered one. The molecules are not planar, since the jasmone groups have a chain with sp3-hybridized carbon atoms and, in addition, the thiosemicarbazone fragments are attached to the respective carbon five-membered rings and the dihedral angles between them for each molecule amount to 8.9 (1) and 6.3 (1)°. In the crystal, the molecules are connected through pairs of N—H⋯S and C—H⋯S interactions into crystallographically independent centrosymmetric dimers, in which rings of graph-set motifs R22(8) and R21(7) are observed. A Hirshfeld surface analysis indicates that the major contributions for the crystal cohesion are from H⋯H (70.6%), H⋯S/S⋯H (16.7%), H⋯C/C⋯H (7.5%) and H⋯N/N⋯H (4.9%) interactions [considering the two crystallographically independent molecules and only the disordered atoms with the highest s.o.f. for the evaluation]. Full Article text
o& trans-Dichloridobis[(S)-(−)-1-(4-methylphenyl)ethylamine-κN]palladium(II) By journals.iucr.org Published On :: 2024-01-12 The title complex, [PdCl2(C9H13N)2], comprises a single molecule in the asymmetric unit. The PdII atom is tetracoordinated by two N atoms from two trans-aligned organic ligands and two Cl ligands, forming a square-planar metal coordination environment. The distances from the ortho-H atoms on the phenyl ring to the central PdII atom fall within the range 4.70–5.30 Å, precluding any significant intramolecular Pd⋯H interactions. Full Article text
o& Dichlorido(4,7-dimethoxy-1,10-phenanthroline-κ2N,N')zinc(II) By journals.iucr.org Published On :: 2024-01-12 In the title complex, [ZnCl2(C14H12N2O2)], the ZnII atom is located on a twofold rotation axis and is fourfold coordinated by two chlorido ligands and a bidentate 4,7-methoxy-1,10-phenanthroline ligand in a distorted tetrahedral environment. Weak π–π stacking interactions between adjacent 4,7-dimethoxy-1,10-phenanthroline rings [centroid-to-centroid distances = 3.5969 (11) and 3.7738 (11) Å] contribute to the alignment of the complexes in layers parallel to (overline{2}01). Full Article text
o& 2-Aminobenzoxazole–oxalic acid (2/1) By journals.iucr.org Published On :: 2024-01-26 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. Full Article text
o& Synthesis and structure of trans-bis(4-amino-3-nitrobenzoato-κO)bis(4-amino-3-nitrobenzoic acid-κO)diaquamanganese(II) dihydrate By journals.iucr.org Published On :: 2024-01-19 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. Full Article text
o& Bis(2-hydroxy-2,3-dihydro-1H-inden-1-aminium) tetrachloridopalladate(II) hemihydrate By journals.iucr.org Published On :: 2024-01-26 A new square-planar palladium complex salt hydrate, (C9H12NO)2[PdCl4]·0.5H2O, has been characterized. The asymmetric unit of the complex salt comprises two [PdCl4]2− dianions, four 2-hydroxy-2,3-dihydro-1H-inden-1-aminium cations, each derived from (1R,2S)-(+)-1-aminoindan-2-ol, and one water molecule of crystallization. In the crystal, a two-dimensional layer parallel to (001) features a number of O—H⋯O, N—H⋯O, O—H⋯Cl and N—H⋯Cl hydrogen bonds. Full Article text
o& (4-Butyl-1-ethyl-1,2,4-triazol-5-ylidene)[(1,2,5,6-η)-cycloocta-1,5-diene](triphenylphosphane)rhodium(I) tetrafluoridoborate By journals.iucr.org Published On :: 2024-01-26 In the title triazole-based N-heterocyclic carbene rhodium(I) cationic complex with a tetrafluoridoborate counter-anion, [Rh(C8H12)(C8H15N3)(C18H15P)]BF4, which crystallizes with two cations and two anions in the asymmetric unit, the Rh center has a distorted square-planar coordination geometry with expected bond distances. Several nonclassical C—H⋯F hydrogen-bonding interactions help to consolidate the packing. Two of the F atoms of one of the anions are disordered over adjacent sites in a 0.814 (4):0.186 (4) ratio. Full Article text
o& Bis[2,6-bis(benzimidazol-2-yl)pyridine-κ3N,N',N'']nickel(II) bis(trifluoromethanesulfonate) diethyl ether monosolvate By journals.iucr.org Published On :: 2024-01-31 In the title complex, [Ni(C19H13N5)2](CF3SO3)2·(CH3CH2)2O, the central NiII atom is sixfold coordinated by three nitrogen atoms of each 2,6-bis(2-benzimidazolyl)pyridine ligand in a distorted octahedral geometry with two trifluoromethanesulfonate ions and a molecule of diethyl ether completing the outer coordination sphere of the complex. Hydrogen bonding contributes to the organization of the asymmetric units in columns along the a axis generating a porous supramolecular structure. The structure was refined as a two-component twin with a refined BASF value of 0.4104 (13). Full Article text
o& (2,2'-Bipyridine-κ2N,N')(4,4'-dimethoxy-2,2'-bipyridine-κ2N,N')palladium(II) bis(trifluoromethanesulfonate) By journals.iucr.org Published On :: 2024-02-08 In the title complex salt, [Pd(C10H8N2)(C12H12N2O2)](CF3SO3)2, the palladium(II) atom is fourfold coordinated by two chelating ligands, 2,2'-bipyridine and 4,4'-dimethoxy-2,2'-bipyridine, in a distorted square-planar environment. In the crystal, weak π–π stacking interactions between the 2,2'-bipyridine rings [centroid-to-centroid distances = 3.8984 (19) Å] and between the 4,4'-dimethoxy-2,2'-bipyridine rings [centroid-to-centroid distances = 3.747 (18) Å] contribute to the alignment of the complex cations in columns parallel to the b-axis direction. Full Article text
o& 1-Ethyl-3,3-dimethylspiro[indoline-2,8'-phenaleno[1,9-fg]chromene] By journals.iucr.org Published On :: 2024-02-13 The title pyrene-fused spiropyran derivative, C30H25NO, crystallizes with two molecules in the asymmetric unit with dihedral angles between their fused-ring sub units of 76.20 (8) and 89.38 (9)°. In the crystal, weak C—H⋯π interactions link the molecules into a three-dimensional network. Full Article text
o& Bis[S-octyl 3-(2-methylpropylidene)dithiocarbazato-κ2N3,S]nickel(II) By journals.iucr.org Published On :: 2024-03-06 The central NiII atom in the title complex, [Ni(C13H25N2S2)2], is located on an inversion center and adopts a roughly square-planar coordination environment defined by two chelating N,S donor sets of two symmetry-related ligands in a trans configuration. The Ni—N and Ni—S bond lenghts are 1.9193 (14) and 2.1788 (5) Å, respectively, with a chelating N—Ni—S bond angle of 86.05 (4)°. These data are compared with those measured for similar dithiocarbazato ligands that bear n-octyl or n-hexyl alkyl chains. Slight differences are observed with respect to the phenylethylidene derivative where the ligands are bound cis relative to one another. Full Article text
o& cis,cis,cis-Dichloridobis(N4,N4-dimethylpyridin-4-amine-κN1)bis(dimethyl sulfoxide-κS)ruthenium(II) By journals.iucr.org Published On :: 2024-03-06 The structure of the title compound, [RuCl2(C7H10N2)2(C2H6OS)2], has monoclinic (P21/n) symmetry. The Ru—N distances of the coordination compound are influenced by the trans chloride or dimethylsulfoxide-κS ligands. The molecular structure exhibits disorder for two of the terminal methyl groups of a dimethyl sulfoxide ligand. Full Article text
o& trans-Dibromidotetrakis(5-methyl-1H-pyrazole-κN2)manganese(II) By journals.iucr.org Published On :: 2024-03-19 The title compound, trans-dibromidotetrakis(5-methyl-1H-pyrazole-κN2)manganese(II), [MnBr2(C4H6N2)4] or [Mn(3-MePzH)4Br2] (1) crystallizes in the triclinic Poverline{1} space group with the cell parameters a = 7.6288 (3), b = 8.7530 (4), c = 9.3794 (4) Å and α = 90.707 (4), β = 106.138 (4), γ = 114.285 (5)°, V = 542.62 (5) Å3, T = 120 K. The asymmetric unit contains only half the molecule with the manganese atom is situated on a crystallographic inversion center. The 3-MePzH ligands are present in an AABB type manner with two methyl groups pointing up and the other two down. The supramolecular architecture is characterized by several intermolecular C—H⋯N, N—H⋯Br, and C—H⋯π interactions. Earlier, a polymorphic structure of [Mn(3-MePzH)4Br2] (2) with a similar geometry and also an AABB arrangement for the pyrazole ligands was described [Reedijk et al. (1971). Inorg. Chem. 10, 2594–2599; a = 8.802 (6), b = 9.695 (5), c = 7.613 (8) Å and α = 105.12 (4), β = 114.98 (4), γ = 92.90 (3)°, V = 558.826 (5) Å3, T = 295 K]. A varying supramolecular pattern was reported, with the structure of 1 featuring a herringbone type pattern while that of structure 2 shows a pillared network type of arrangement along the a axis. A nickel complex [Ni(3-MePzH)4Br2] isomorphic to 1 and the analogous chloro derivatives of FeII, CoII and CuII are also known. Full Article text
o& 4-Fluorobenzyl (Z)-2-(2-oxoindolin-3-ylidene)hydrazine-1-carbodithioate By journals.iucr.org Published On :: 2024-03-19 The title compound, C16H12FN3OS, a fluorinated dithiocarbazate imine derivative, was synthesized by the one-pot, multi-component condensation reaction of hydrazine hydrate, carbon disulfide, 4-fluorobenzyl chloride and isatin. The compound demonstrates near-planarity across much of the molecule in the solid state and a Z configuration for the azomethine C=N bond. The Z form is further stabilized by the presence of an intramolecular N—H⋯O hydrogen bond. In the extended structure, molecules are linked into dimers by N—H⋯O hydrogen bonds and further connected into chains along either [2overline{1}0] or [100] by weak C—H⋯S and C—H⋯F hydrogen bonds, which further link into corrugated sheets and in combination form the overall three-dimensional network. Full Article text
o& Bis[2,6-bis(1H-benzimidazol-2-yl)pyridine]ruthenium(II) bis(hexafluoridophosphate) diethyl ether trisolvate By journals.iucr.org Published On :: 2024-03-28 The title compound, [Ru(C19H13N5)2](PF6)2·3C4H10O, was obtained from the reaction of Ru(bimpy)Cl3 [bimpy is 2,6-bis(1H-benzimidazol-2-yl)pyridine] and bimpy in refluxing ethanol followed by recrystallization from diethyl ether/acetonitrile. At 125 K the complex has orthorhombic (Pca21) symmetry. It is remarkable that the structure is almost centrosymmetric. However, refinement in space group Pbcn leads to disorder and definitely worse results. It is of interest with respect to potential catalytic reduction of CO2. The structure displays N—H⋯O, N—H⋯F hydrogen bonding and significant π–π stacking and C—H⋯π stacking interactions. Full Article text
o& 13-Nitrobenzo[a][1,4]benzothiazino[3,2-c]phenoxazine By journals.iucr.org Published On :: 2024-04-26 In the title compound, C22H11N3O3S, dihedral angle between the phenyl rings on the periphery of the molecule is 8.05 (18)°. In the crystal, aromatic π–π stacking distance and short C—H⋯O contacts are observed. The maximum absorption occurs at 688 nm. Full Article text
o& Bis[2,3-bis(thiophen-2-yl)pyrido[3,4-b]pyrazine]silver(I) perchlorate methanol disolvate By journals.iucr.org Published On :: 2024-04-26 The title compound, [Ag(C15H9N3S2)2]ClO4·2CH3OH, is monoclinic. The AgI atom is coordinated by pyrido N atoms and is two-coordinate; however, the AgI atom has nearby O atoms that can be assumed to be weakly bonded – one from the perchlorate anion and one from the methanol solvate molecule. One of the thienyl groups on a 2,3-bis(thiophen-2-yl)pyrido[3,4-b]pyrazine is flipped disordered and was refined to occupancies of 68.4 (6) and 31.6 (6)%. Full Article text
o& mer-Bis(quinoline-2-carboxaldehyde 4-ethylthiosemicarbazonato)nickel(II) methanol 0.33-solvate 0.67-hydrate By journals.iucr.org Published On :: 2024-04-26 In the title compound, [Ni(C13H13N4S)2]·0.33CH3OH·0.67H2O, the NiII atom is coordinated by two tridentate quinoline-2-carboxaldehyde 4-ethylthiosemicarbazonate ligands in a distorted octahedral shape. At 100 K, the crystal symmetry is monoclinic (space group P21/n). A mixture of water and methanol crystallizes with the title complex, and one of the ethyl groups in the coordinating ligands is disordered over two positions, with an occupancy ratio of 58:42. There is intermolecular hydrogen bonding between the solvent molecules and the amine and thiolate groups in the ligands. No other significant interactions are present in the crystal packing. Full Article text
o& (SC,RS)-Bromido(N-{4-methyl-1-[(4-methylphenyl)sulfanyl]pentan-2-yl}-N'-(pyridin-2-yl)imidazol-2-ylidene)palladium(II) bromide By journals.iucr.org Published On :: 2024-04-26 The molecule of the title NCNHCS pincer N-heterocyclic carbene palladium(II) complex, [PdBr(C21H25N3S)]Br, exhibits a slightly distorted square-planar coordination at the palladium(II) atom, with the five-membered chelate ring nearly planar. The six-membered chelate ring adopts an envelope conformation. Upon chelation, the sulfur atom becomes a stereogenic centre with an RS configuration induced by the chiral carbon of the precursor imidazolium salt. There are intramolecular C—H⋯Br—Pd hydrogen bonds in the structure. The two interstitial Br atoms, as the counter-anion of the structure, are both located on crystallographic twofold axes and are connected to the complex cations via C—H⋯·Br hydrogen bonds. Full Article text
o& 4-(1H-2,3-Dihydronaphtho[1,8-de][1,3,2]diazaborinin-2-yl)-1-ethylpyridin-1-ium iodide By journals.iucr.org Published On :: 2024-04-26 The title compound, C17H17BN3I, is a type of diazaborinane featuring substitution at the 1, 2, and 3 positions of the nitrogen–boron six-membered heterocycle. The organic molecule has a planar structure, the dihedral angle between the pyridyl ring and the fused ring system being 3.46 (4)°. In the crystal, molecules are stacked in a head-to-tail manner. The iodide ion makes close contacts with three organic molecules and supports the alternating stack. Full Article text
o& 4-(1H-2,3-Dihydronaphtho[1,8-de][1,3,2]diazaborinin-2-yl)-1-ethylpyridin-1-ium iodide monohydrate By journals.iucr.org Published On :: 2024-04-26 The cation of the title hydrated salt, C17H17BN3+·I−·H2O, is a diazaborinane featuring substitution at the 1, 2, and 3 positions in the nitrogen–boron six-membered heterocycle. The cation is approximately planar with a dihedral angle between the pyridyl ring and the diazaborinane ring system of 5.40 (5)°. In the crystal, the cations stack along [100] in an alternating head-to-tail manner, while the iodide ion and water molecule form one-dimensional hydrogen-bonded chains beside the cation stack. The cation stacks and I−–water chains are crosslinked by N—H⋯I and N—H⋯O hydrogen bonds. Full Article text
o& trans-Dichloridobis(secnidazole-κN3)copper(II) By journals.iucr.org Published On :: 2024-05-03 The use of acetic acid (HOAc) in a reaction between CuCl2·2H2O and secnidazole, an active pharmaceutical ingredient useful in the treatment against a variety of anaerobic Gram-positive and Gram-negative bacteria, affords the title complex, [CuCl2(C7H11N3O3)2]. This compound was previously synthesized using ethanol as solvent, although its crystal structure was not reported [Betanzos-Lara et al. (2013). Inorg. Chim. Acta, 397, 94–100]. In the molecular complex, the Cu2+ cation is situated at an inversion centre and displays a square-planar coordination environment. There is a hydrogen-bonded framework based on intermolecular O—H⋯Cl interactions, characterized by H⋯Cl separations of 2.28 (4) Å and O—H⋯Cl angles of 175 (3)°. The resulting supramolecular network is based on R22(18) ring motifs, forming chains in the [010] direction. Full Article text
o& Methyl 2-hydroxy-4-iodobenzoate By journals.iucr.org Published On :: 2024-05-17 The structure of the title compound, C8H7IO3, at 90 K has monoclinic (P21/c) symmetry. The extended structure is layered and displays intermolecular and intramolecular hydrogen bonding arising from the same OH group. Full Article text
o& (5-Fluoro-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-1-ido-κN1)(1,4,8,11-tetraazacyclotetradecane-κ4N)zinc(II) perchlorate By journals.iucr.org Published On :: 2024-05-21 In the structure of the title complex, [Zn(C4H2FN2O2)(C10H24N4)]ClO4, the zinc(II) ion forms coordination bonds with the four nitrogen atoms of cyclam (1,4,8,11-tetraazacyclotetradecane or [14]aneN4) as well as with the nitrogen atom of a deprotonated 5-fluorouracil ion (FU−). Cyclam adopts a trans-I type conformation within this structure. The coordination structure of the zinc(II) ion is a square pyramid with a distorted base plane formed by the four nitrogen atoms of the cyclam. FU− engages in intermolecular hydrogen bonding with neighboring FU− molecules and with the cyclam molecule. Full Article text
o& Chlorido(2-{(2-hydroxyethyl)[tris(hydroxymethyl)methyl]amino}ethanolato-κ5N,O,O',O'',O''')copper(II) By journals.iucr.org Published On :: 2024-05-24 The title complex, [Cu(C8H18NO5)Cl] or [Cu(H4bis-tris)Cl], was obtained starting from the previously reported [Cu(H5bis-tris)Cl]Cl compound. The deprotonation of the aminopolyol ligand H5bis-tris {[bis(2-hydroxyethyl)amino]tris(hydroxymethyl)methane, C8H19NO5} promotes the formation of a very strong O—H⋯O intermolecular hydrogen bond, characterized by an H⋯O separation of 1.553 (19) Å and an O—H⋯O angle of 178 (4)°. The remaining hydroxy groups are also engaged in hydrogen bonds, forming R22(8), R44(16), R44(20) and R44(22) ring motifs, which stabilize the triperiodic supramolecular network. Full Article text
o& 2-(10-Bromoanthracen-9-yl)-N-phenylaniline By journals.iucr.org Published On :: 2024-05-31 In the title compound, C26H18BrN, the central benzene ring makes dihedral angles with its adjacent anthracene ring system and pendant benzene ring of 87.49 (13) and 62.01 (17)°, respectively. The N—H moiety is sterically blocked from forming a hydrogen bond, but weak C—H⋯π interactions occur in the extended structure. Full Article text
o& 2-Oxo-2H-chromen-4-yl 3,3-dimethylbutanoate By journals.iucr.org Published On :: 2024-05-31 In the crystal of the title compound, C15H16O4, the molecules are connected through C—H⋯O hydrogen bonds, generating [100] chains, which are crosslinked by weak π–π stacking interactions. Full Article text
o& Chlorido[5,10,15,20-tetrakis(quinoline-7-carboxamido)porphinato]iron(III) By journals.iucr.org Published On :: 2024-06-04 The title compound, [Fe(C84H52N12O4)Cl], crystallizes in space group C2/c. The central FeIII cation (site symmetry 2) is coordinated in a fivefold manner, with four pyrrole N atoms of the porphyrin core in the basal sites and one Cl atom (site symmetry 2) in the apical position, which completes a slightly distorted square-pyramidal environment. The porphyrin macrocycle shows a characteristic ruffled-shape distortion and the iron atom is displaced out of the porphyrin plane by 0.42 Å with the average Fe—N distance being 2.054 (4) Å; the Fe—Cl bond length is 2.2042 (7) Å. Intermolecular C—H⋯N and C—H⋯O hydrogen bonds occur in the crystal structure. Full Article text
o& (2,5-Dimethylimidazole){N,N',N'',N'''-[porphyrin-5,10,15,20-tetrayltetra(2,1-phenylene)]tetrakis(pyridine-3-carboxamide)}manganese(II) chlorobenzene disolvate By journals.iucr.org Published On :: 2024-06-04 In the title compound, [Mn(C68H44N12O4)(C5H8N2)]·2C6H5Cl, the central MnII ion is coordinated by four pyrrole N atoms of the porphyrin core in the basal sites and one N atom of the 2,5-dimethylimidazole ligand in the apical site. Two chlorobenzene solvent molecules are also present in the asymmetric unit. Due to the apical imidazole ligand, the Mn atom is displaced out of the 24-atom porphyrin mean plane by 0.66 Å. The average Mn—Np (p = porphyrin) bond length is 2.143 (8) Å, and the axial Mn—NIm (Im = 2,5-dimethylimidazole) bond length is 2.171 (8) Å. The structure displays intermolecular and intramolecular N—H⋯O, N—H⋯N, C—H⋯O and C—H⋯N hydrogen bonding. The crystal studied was refined as a two-component inversion twin. Full Article text
o& (4-Butyl-1-ethyl-1,2,4-triazol-5-ylidene)[(1,2,5,6-η)-cycloocta-1,5-diene](triphenylphosphane)iridium(I) tetrafluoridoborate By journals.iucr.org Published On :: 2024-06-07 The title compound, [Ir(C8H12)(C8H15N3)(C18H15P)]BF4, a new triazole-based N-heterocyclic carbene iridium(I) cationic complex with a tetrafluoridoborate counter-anion, crystallizes with two cations and two anions in the asymmetric unit of space group Pc. The Ir centers of the cations have distorted square-planar conformations, formed by a bidentate (η2 + η2) cycloocta-1,5-diene (COD) ligand, an N-heterocyclic carbene and a triphenylphosphane ligand with the NHC carbon atom and P atom being cis. In the extended structure, non-classical C–H⋯F hydrogen bonds, one of which is notably short (H⋯F = 2.21 Å), link the cations and anions. The carbon atoms of one of the COD ligands are disordered over adjacent sites in a 0.62:0.38 ratio. Full Article text
o& Triacetonitrile(1,4,7-trimethyl-1,4,7-triazacyclononane)cobalt(II) bis(tetraphenylborate) By journals.iucr.org Published On :: 2024-06-11 The title cobalt(II) complex, [Co(C2H3N)3(C9H21N3)](C24H20B)2 or [(tacn)Co(NCMe)3][BPh4]2, has been characterized by single-crystal X-ray diffraction. It incorporates the well-known macrocyclic tacn (1,4,7-trimethyl-1,4,7-triazacyclononane) ligand, which is coordinated facially to the metal center. The complex crystallizes in space group P21/c with Z = 4. The divalent cobalt ion exhibits a six-coordinate octahedral geometry by one tacn and three acetonitrile ligands. Two non-coordinating tetraphenylborate (BPh4−) anions are also present. Full Article text
o& Bis{(S)-(−)-N-[(2-biphenyl)methylidene]-1-(4-methoxyphenyl)ethylamine-κN}dichloridopalladium(II) By journals.iucr.org Published On :: 2024-06-16 The PdII complex bis{(S)-(−)-N-[(biphenyl-2-yl)methylidene]1-(4-methoxyphenyl)ethanamine-κN}dichloridopalladium(II), [PdCl2(C22H21NO)2], crystallizes in the monoclinic Sohncke space group P21 with a single molecule in the asymmetric unit. The coordination environment around the palladium is slightly distorted square planar. The N—Pd—Cl bond angles are 91.85 (19), 88.10 (17), 89.96 (18), and 90.0 (2)°, while the Pd—Cl and Pd—N bond lengths are 2.310 (2) and 2.315 (2) Å and 2.015 (2) and 2.022 (6) Å, respectively. The crystal structure features intermolecular N—H⋯Cl and intramolecular C—H⋯Pd interactions, which lead to the formation of a supramolecular framework structure. Full Article text
o& 6-[4-(tert-Butyldimethylsilyloxy)phenyl]-1-oxaspiro[2.5]heptane By journals.iucr.org Published On :: 2024-06-21 The title compound, C19H30O2Si, has triclinic (Poverline{1}) symmetry at 100 K. The O atom of the epoxide group has a pseudoaxial orientation and the dihedral angle between the cyclohexyl and benzene rings is 85.80 (8)°. The C—O—Si—Ct (t = tert-butyl) torsion angle is −177.40 (14)°. In the crystal, pairwise C—H⋯O links connect the molecules into inversion dimers featuring R22(8) loops. Full Article text