flu Homeopathy can cure swine flu, claims practitioner By timesofindia.indiatimes.com Published On :: Sun, 09 Aug 2009 21:09:09 IST At a time the country is grappling with H1N1 virus and Tamiflu tablet is belived to be the only solution, a well-known medical practitioner today claimed that people can have a cost-effective treatment in homeopathy for swine flu. Full Article
flu New wave of Swine flu could sicken millions By timesofindia.indiatimes.com Published On :: Mon, 10 Aug 2009 18:24:25 IST As countries grapple with the Swine flu, experts have warned that a new wave of the deadly virus is ready and could sicken millions. Full Article
flu Cadila to apply for clinical trials for swine flu vaccine By timesofindia.indiatimes.com Published On :: Tue, 11 Aug 2009 17:19:44 IST Cadila Pharmaceutical will seek the govt's nod in two days for initiating clinical trials for a vaccine against swine flu. Full Article
flu 10 home remedies to avoid swine flu By timesofindia.indiatimes.com Published On :: Mon, 16 Feb 2015 11:15:24 IST Are the rising swine flu casualties giving you jitters? Full Article
flu African Swine Flu: What You Need To Know By www.boldsky.com Published On :: Mon, 04 May 2020 19:15:45 +0530 On Sunday (May 3), the Assam government had reported the first case of African Swine Flu in the state which has killed around 2500 pigs in 306 villages. The central government has also said that this is the first instance of Full Article
flu Scientists discover human genome regions that influence risk of developing melanoma By www.newkerala.com Published On :: Mon, 04 May 2020 06:21:02 +0530 Full Article
flu [LINK] Fluid Inconsistencies By feedproxy.google.com Published On :: 2010-12-02T14:01:53+00:00 Front-end developer Steffan Williams of Gridinator fame digs into some of the rendering inconsistencies across various browsers when dealing with percentage-based widths. Now, I don’t think this is a real problem for flexible, grid-based layouts or properly responsive designs. Some of these rounding issues won’t necessarily manifest themselves in your work, or at least not quite as noticeably. I was, however, emphatically raising my fist in the air when I read this: While I’m well aware that things don’t have to look the same in every browser, it just seems to strike me as odd that CSS3 features keep getting touted on the front of browser homepages, and yet something as fundamental as a percentage would be rendered incorrectly (or, rather, not as well as would be expected). Emphasis mine. Much of the behavior Steffan notes was outlined by John Resig in 2008, nearly three years ago. There are some incredible inconsistencies at play here, and designers really shouldn’t have to shoulder the burden of working around them. In short, some broad consensus between the different rendering engines needs to be reached—and if it comes at the expense of pushing the Next Hot Bleeding-Edge Experimental Sexy CSS3 Feature™ to market, I’m all for it. ∞ Full Article
flu Fred Warner won't forget Joe Staley's 49ers influence any time soon By sports.yahoo.com Published On :: Sat, 09 May 2020 05:04:06 GMT It could be called the "Joe Staley effect." Full Article article News
flu Tooth−gum border fluid constituents mapped By feedproxy.google.com Published On :: Thu, 04 Mar 2010 10:00:00 EDT Proteins from gingival crevicular fluid may provide a window on periodontitis. Full Article
flu COVID-19: Punjab sets up flu corners in all hospitals By www.newkerala.com Published On :: Mon, 02 Mar 2020 17:03:01 +0530 Full Article
flu Coronavirus : Punjab to set up 'Flu Corners' in pvt, govt hospitals By www.newkerala.com Published On :: Tue, 03 Mar 2020 04:00:02 +0530 Full Article
flu Microfluidic electrochemical cell for in situ structural characterization of amorphous thin-film catalysts using high-energy X-ray scattering By scripts.iucr.org Published On :: 2019-08-09 Porous, high-surface-area electrode architectures are described that allow structural characterization of interfacial amorphous thin films with high spatial resolution under device-relevant functional electrochemical conditions using high-energy X-ray (>50 keV) scattering and pair distribution function (PDF) analysis. Porous electrodes were fabricated from glass-capillary array membranes coated with conformal transparent conductive oxide layers, consisting of either a 40 nm–50 nm crystalline indium tin oxide or a 100 nm–150 nm-thick amorphous indium zinc oxide deposited by atomic layer deposition. These porous electrodes solve the problem of insufficient interaction volumes for catalyst thin films in two-dimensional working electrode designs and provide sufficiently low scattering backgrounds to enable high-resolution signal collection from interfacial thin-film catalysts. For example, PDF measurements were readily obtained with 0.2 Å spatial resolution for amorphous cobalt oxide films with thicknesses down to 60 nm when deposited on a porous electrode with 40 µm-diameter pores. This level of resolution resolves the cobaltate domain size and structure, the presence of defect sites assigned to the domain edges, and the changes in fine structure upon redox state change that are relevant to quantitative structure–function modeling. The results suggest the opportunity to leverage the porous, electrode architectures for PDF analysis of nanometre-scale surface-supported molecular catalysts. In addition, a compact 3D-printed electrochemical cell in a three-electrode configuration is described which is designed to allow for simultaneous X-ray transmission and electrolyte flow through the porous working electrode. Full Article text
flu X-ray fluorescence analysis of metal distributions in cryogenic biological samples using large-acceptance-angle SDD detection and continuous scanning at the Hard X-ray Micro/Nano-Probe beamline P06 at PETRA III By scripts.iucr.org Published On :: 2020-01-01 A new Rococo 2 X-ray fluorescence detector was implemented into the cryogenic sample environment at the Hard X-ray Micro/Nano-Probe beamline P06 at PETRA III, DESY, Hamburg, Germany. A four sensor-field cloverleaf design is optimized for the investigation of planar samples and operates in a backscattering geometry resulting in a large solid angle of up to 1.1 steradian. The detector, coupled with the Xspress 3 pulse processor, enables measurements at high count rates of up to 106 counts per second per sensor. The measured energy resolution of ∼129 eV (Mn Kα at 10000 counts s−1) is only minimally impaired at the highest count rates. The resulting high detection sensitivity allows for an accurate determination of trace element distributions such as in thin frozen hydrated biological specimens. First proof-of-principle measurements using continuous-movement 2D scans of frozen hydrated HeLa cells as a model system are reported to demonstrate the potential of the new detection system. Full Article text
flu A semi-analytical approach for the characterization of ordered 3D nanostructures using grazing-incidence X-ray fluorescence By scripts.iucr.org Published On :: 2020-02-11 Following the recent demonstration of grazing-incidence X-ray fluorescence (GIXRF)-based characterization of the 3D atomic distribution of different elements and dimensional parameters of periodic nanoscale structures, this work presents a new computational scheme for the simulation of the angular-dependent fluorescence intensities from such periodic 2D and 3D nanoscale structures. The computational scheme is based on the dynamical diffraction theory in many-beam approximation, which allows a semi-analytical solution to the Sherman equation to be derived in a linear-algebraic form. The computational scheme has been used to analyze recently published GIXRF data measured on 2D Si3N4 lamellar gratings, as well as on periodically structured 3D Cr nanopillars. Both the dimensional and structural parameters of these nanostructures have been reconstructed by fitting numerical simulations to the experimental GIXRF data. Obtained results show good agreement with nominal parameters used in the manufacturing of the structures, as well as with reconstructed parameters based on the previously published finite-element-method simulations, in the case of the Si3N4 grating. Full Article text
flu X-ray fluorescence detection for serial macromolecular crystallography using a JUNGFRAU pixel detector By scripts.iucr.org Published On :: 2020-02-07 Detection of heavy elements, such as metals, in macromolecular crystallography (MX) samples by X-ray fluorescence is a function traditionally covered at synchrotron MX beamlines by silicon drift detectors, which cannot be used at X-ray free-electron lasers because of the very short duration of the X-ray pulses. Here it is shown that the hybrid pixel charge-integrating detector JUNGFRAU can fulfill this function when operating in a low-flux regime. The feasibility of precise position determination of micrometre-sized metal marks is also demonstrated, to be used as fiducials for offline prelocation in serial crystallography experiments, based on the specific fluorescence signal measured with JUNGFRAU, both at the synchrotron and at SwissFEL. Finally, the measurement of elemental absorption edges at a synchrotron beamline using JUNGFRAU is also demonstrated. Full Article text
flu Influential energy role for BGS chief scientist - Agg-Net By www.agg-net.com Published On :: Tue, 04 Feb 2020 08:00:00 GMT Influential energy role for BGS chief scientist Agg-Net Full Article
flu Ethyl 4-(4-chloro-3-fluorophenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate By scripts.iucr.org Published On :: 2019-07-12 In the title compound, C14H14ClFN2O2S, the dihydropyrimidine ring adopts a shallow-boat conformation and subtends a dihedral angle of 81.91 (17)° with the phenyl ring. In the crystal, N—H⋯O, N—H⋯S and C—H⋯F hydrogen bonds and C—H⋯π interactions are found. Full Article text
flu (1Z,2Z)-1,2-Bis{2-[3,5-bis(trifluoromethyl)phenyl]hydrazinylidene}-1,2-bis(4-methoxyphenyl)ethane including an unknown solvate By scripts.iucr.org Published On :: 2019-07-19 The complete molecule of the title compound, C32H22F12N4O2, is generated by a crystallographic twofold axis aligned parallel to [010]. The F atoms of one of the CF3 groups are disordered over three orientations in a 0.6: 0.2: 0.2 ratio. In the crystal, molecules are linked by N—H⋯O hydrogen bonds, forming zigzag chains propagating along the a-axis direction. In addition, weak C—H⋯O and C—H⋯F bonds are observed. The contribution of the disordered solvent to the scattering was removed using the SQUEEZE routine [Spek (2015). Acta Cryst. C71, 9–18] of PLATON. The solvent contribution is not included in the reported molecular weight and density. Full Article text
flu 1-(2-Amino-5-chlorophenyl)-2,2,2-trifluoroethan-1-one By scripts.iucr.org Published On :: 2019-07-23 In the title compound, C8H5ClF3NO, the F—C—C=O grouping shows a syn conformation [torsion angle = 1.1 (3)°] and an intramolecular N—H⋯O hydrogen bond generates an S(6) ring. In the crystal, N—H⋯F and N—H⋯O hydrogen bonds link the molecules into [010] chains. Full Article text
flu S-Diethylamino-S-(3-methylbenzoylimino)-S,S-diphenylsulfonium tetrafluoroborate By scripts.iucr.org Published On :: 2019-07-30 The title salt, C24H27N2OS+·BF4−, was prepared by an alkylation at the amino N atom attached to the sulfur atom of the corresponding sulfodiimide. The configuration around the sulfur atom is a slightly distorted tetrahedral geometry with two S—N bonds and two S—C bonds. The lengths of the S—N(diethylamine) and S=N(m-methylbenzoylimine) bonds are 1.619 (2) and 1.551 (2) Å, respectively. The two N—S—N—C(ethyl) and the N—S—N—C(m-methylbenzoylimine) torsion angles are −85.43 (3), 58.94 (17) and 62.03 (16)°, respectively. The dihedral angle between the two phenyl rings is 84.03 (14)°. In the crystal, C—H⋯F hydrogen bonds link the cation and anion, forming a three-dimensional network. Full Article text
flu N,N,N-Trimethyl-1-[4-(pyridin-2-yl)phenyl]methanaminium hexafluoridophosphate By scripts.iucr.org Published On :: 2019-09-06 In the cation of the title molecular salt, C15H19N2+·PF6−, the dihedral angle between the benzene and pyridine rings is 38.21 (10)°. In the crystal, weak C—H⋯F interactions arising from methyl and methylene groups adjacent to the quaternary N atom generate (001) sheets. Full Article text
flu (4-Carboxybenzyl)triphenylphosphonium hexafluoridophosphate tetrahydrofuran monosolvate By scripts.iucr.org Published On :: 2019-11-05 The title compound, C26H22O2P+·PF6−·C4H7O, crystallizes as a cation-anion pair with a single solvent molecule in the asymmetric unit. Hydrogen bonding occurs between the carboxylic acid group on the cation and the oxygen atom of the solvent molecule. Longer hydrogen-bonding interactions are observed between fluorine atoms of the anion and H atoms on the phenyl rings of the cation. Full Article text
flu μ2-Methanol-κ2O:O-bis[(1,10-phenanthroline-κ2N,N')bis(2,3,4,5-tetrafluorobenzoato)-κO;κ2O,O'-copper(II)] By scripts.iucr.org Published On :: 2019-11-29 In the title compound, [Cu2(C7HF4O2)4(C12H8N2)2(CH3OH)], the molecule lies on a twofold rotation axis in space group C2/c. The Cu2+ ion exhibits a distorted octahedral sphere with two N atoms from the phenanthroline ligand, three O atoms from the 2,3,4,5-tetrafluorobenzoate ligands and one O atom from a methanol molecule. The distortion from an octahedral shape is a consequence of the Jahn–Teller effect of CuII and the small bite angle for the bidentate fluorobenzoate ligand [54.50 (11)°]. The methanol molecule bridges two symmetry-related CuII atoms to form the complete molecule. In the bidentate fluorobenzoate ligand, one F atom is disordered over two positions of equal occupancy. In the crystal structure, only weak intermolecular interactions are observed. Full Article text
flu Rubidium tetrafluoridobromate(III): redetermination of the crystal structure from single-crystal X-ray diffraction data By scripts.iucr.org Published On :: 2019-11-29 Single crystals of rubidium tetrafluoridobromate(III), RbBrF4, were grown by melting and recrystallizing RbBrF4 from its melt. This is the first determination of the crystal structure of RbBrF4 using single-crystal X-ray diffraction data. We confirmed that the structure contains square-planar [BrF4]− anions and rubidium cations that are coordinated by F atoms in a square-antiprismatic manner. The compound crystallizes in the KBrF4 structure type. Atomic coordinates and bond lengths and angles were determined with higher precision than in a previous report based on powder X-ray diffraction data [Ivlev et al. (2015). Z. Anorg. Allg. Chem. 641, 2593–2598]. Full Article text
flu Tetrakis(2,3,5,6-tetrafluorobenzenethiolato-κS)(triphenylphosphane-κP)osmium(IV): a monoclinic polymorph By scripts.iucr.org Published On :: 2019-12-06 The structure of the title compound, [Os(C6HF4S)4{P(C6H5)3}], has been previously reported [Arroyo et al. (1994). J. Chem. Soc. Dalton Trans. pp. 1819–1824], in the space group Poverline{1}. We have now obtained a monoclinic polymorph for this compound, crystallized from ethanol, while the previous form was obtained from a hexane/chloroform mixture. The molecular structure is based on a trigonal–bipyramidal OsIV coordination geometry, close to that observed previously in the triclinic form. Full Article text
flu Bis{2,6-bis[(E)-(4-fluorobenzylimino)methyl]pyridine}nickel(II) dinitrate dihydrate By scripts.iucr.org Published On :: 2019-12-20 In the title hydrated salt, [Ni(C21H17F2N3)2](NO3)2·2H2O, the central NiII ion is coordinated by six N atoms from two tridentate chelating 2,6-bis[(E)-(4-fluorobenzylimino)methyl]pyridine ligands. While the central NiII ion is six-coordinate, its environment is distorted from an octahedral structure because of the unequal Ni—N distances. The Ni—N bond lengths vary from 1.8642 (14) to 2.2131 (15) Å, while the N—Ni—N angles range from 79.98 (6) to 104.44 (6)°. Three coordinating sites of each chelating agent are almost coplanar with respect to the pyridine ring, and two pyridine moieties are perpendicular to each other. Two non-coordinating nitrate anions within the asymmetric unit balance the charges of the central metal ion, and are linked with two crystal water molecules, forming a water–nitrate cyclic tetrameric unit [O⋯O = 2.813 (2) to 3.062 (2) Å]. In an isolated molecule, the fluorophenyl rings of one ligand are stacked with the central ring of the other ligand via π–π interactions, with the closest centroid-to-plane distances being 3.359 (6), 3.408 (5), 3.757 (6) and 3.659 (5) Å. Full Article text
flu (E)-1-(4-Fluoro-2-hydroxyphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one By scripts.iucr.org Published On :: 2020-01-24 In the title molecule, C18H17FO5, the conformation about the C=C bond of the central enone group is trans. The dihedral angle between the benzene rings is 13.08 (3)°. The hydroxy group attached to the benzene ring is involved in an intramolecular O—H⋯O hydrogen bond. In the crystal, weak C—H⋯O hydrogen bonds link the molecules into chains along [001]. Full Article text
flu Redetermination of the crystal structure of caesium tetrafluoridobromate(III) from single-crystal X-ray diffraction data By scripts.iucr.org Published On :: 2020-01-31 Caesium tetrafluoridobromate(III), CsBrF4, was crystallized in form of small blocks by melting and recrystallization. The crystal structure of CsBrF4 was redetermined from single-crystal X-ray diffraction data. In comparison with a previous study based on powder X-ray diffraction data [Ivlev et al. (2013). Z. Anorg. Allg. Chem. 639, 2846–2850], bond lengths and angles were determined with higher precision, and all atoms were refined with anisotropic displacement parameters. It was confirmed that the structure of CsBrF4 contains two square-planar [BrF4]− anions each with point group symmetry mmm, and a caesium cation (site symmetry mm2) that is coordinated by twelve fluorine atoms, forming an anticuboctahedron. CsBrF4 is isotypic with CsAuF4. Full Article text
flu Hydronium bis(trifluoromethanesulfonyl)amide–18-crown-6 (1/1) By scripts.iucr.org Published On :: 2020-02-06 The structure of the title compound, H3O+·C2F6NO4S2−·C12H24O6 or [H3O+·C12H24O6][N(SO2CF3)2−], which is an ionic liquid with a melting point of 341–343 K, has been determined at 113 K. The asymmetric unit consists of two crystallographically independent 18-crown-6 molecules, two hydronium ions and two bis(trifluoromethanesulfonyl)amide anions; each 18-crown-6 molecule complexes with a hydronium ion. In one 18-crown-6 molecule, a part of the ring exhibits conformational disorder over two sets of sites with an occupancy ratio of 0.533 (13):0.467 (13). One hydronium ion is complexed with the ordered 18-crown-6 molecule via O—H⋯O hydrogen bonds with H2OH⋯OC distances of 1.90 (6)–2.19 (7) Å, and the other hydronium ion with the disordered crown molecule with distances of 1.85 (6)–2.36 (6) Å. The hydronium ions are also linked to the anions via O—H⋯F hydrogen bonds. The crystal studied was found to be a racemic twin with a component ratio of 0.55 (13):0.45 (13). Full Article text
flu 2,2,3,3,4,4,5,5-Octafluorohexane-1,6-diol By scripts.iucr.org Published On :: 2020-04-07 In the crystal of the title compound, C6H6F8O4, O—H⋯O hydrogen bonds involving the hydroxy groups connect the molecules, forming a two-dimensional network parallel to (100). These hydrogen-bonding interactions appear to drive the O—C—C—O torsion angles into a gauche–trans–trans series of conformations along the backbone of the molecule. Full Article text
flu N-[2-(Trifluoromethyl)phenyl]maleamic acid: crystal structure and Hirshfeld surface analysis By scripts.iucr.org Published On :: 2019-05-10 The title molecule, C11H8F3NO3, adopts a cis configuration across the –C=C– double bond in the side chain and the dihedral angle between the phenyl ring and side chain is 47.35 (1)°. The –COOH group adopts a syn conformation (O=C—O—H = 0°), unlike the anti conformation observed in related maleamic acids. In the crystal, inversion dimers linked by pairs of O—H⋯O hydrogen bonds are connected via N—H⋯O hydrogen bonds and C—H⋯O interactions into (100) sheets, which are cross-linked by another C—H⋯O interaction to result in a three-dimensional network. The Hirshfeld surface fingerprint plots show that the highest contribution to surface contacts arises from O⋯H/H⋯O contacts (26.5%) followed by H⋯F/F⋯H (23.4%) and H⋯H (17.3%). Full Article text
flu Crystal structure of tetrakis[μ-3-carboxy-1-(1,2,4-triazol-4-yl)adamantane-κ2N1:N2]tetrafluoridodi-μ2-oxido-dioxidodisilver(I)divanadium(V) tetrahydrate By scripts.iucr.org Published On :: 2019-05-17 The crystal structure of the title molecular complex, [Ag2{VO2F2}2(C13H17N3O2)4]·4H2O, supported by the heterofunctional ligand tr-ad-COOH [1-(1,2,4-triazol-4-yl)-3-carboxyadamantane] is reported. Four 1,2,4-triazole groups of the ligand link two AgI atoms, as well as AgI and VV centres, forming the heterobimetallic coordination cluster {AgI2(VVO2F2)2(tr)4}. VV exists as a vanadium oxofluoride anion and possesses a distorted trigonal–bipyramidal coordination environment [VO2F2N]. A carboxylic acid functional group of the ligand stays in a neutral form and is involved in hydrogen bonding with solvent water molecules and VO2F2− ions of adjacent molecules. The extended hydrogen-bonding network is responsible for the crystal packing in the structure. Full Article text
flu Crystal structure and Hirshfeld surface analysis of (2E)-3-(4-chloro-3-fluorophenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one By scripts.iucr.org Published On :: 2019-06-04 The molecular structure of the title compound, C17H14ClFO3, consists of a 4-chloro-3-fluorophenyl ring and a 3,4-dimethoxyphenyl ring linked via a prop-2-en-1-one spacer. The molecule has an E configuration about the C=C bond and the carbonyl group is syn with respect to the C=C bond. The F and H atoms at the meta positions of the 4-chloro-3-fluorophenyl ring are disordered over two orientations, with an occupancy ratio of 0.785 (3):0.215 (3). In the crystal, molecules are linked via pairs of C—H⋯O interactions with an R22(14) ring motif, forming inversion dimers. The dimers are linked into a tape structure running along [10overline{1}] by a C—H⋯π interaction. The intermolecular contacts in the crystal were further analysed using Hirshfield surface analysis, which indicates that the most significant contacts are H⋯H (25.0%), followed by C⋯H/H⋯C (20.6%), O⋯H/H⋯O (15.6%), Cl⋯H/H⋯Cl (10.7%), F⋯H/H⋯F (10.4%), F⋯C/C⋯F (7.2%) and C⋯C (3.0%). Full Article text
flu Crystal structure and the DFT and MEP study of 4-benzyl-2-[2-(4-fluorophenyl)-2-oxoethyl]-6-phenylpyridazin-3(2H)-one By scripts.iucr.org Published On :: 2019-06-21 The title pyridazin-3(2H)-one derivative, C25H19FN2O2, crystallizes with two independent molecules (A and B) in the asymmetric unit. In molecule A, the 4-fluorophenyl ring, the benzyl ring and the phenyl ring are inclined to the central pyridazine ring by 86.54 (11), 3.70 (9) and 84.857 (13)°, respectively. In molecule B, the corresponding dihedral angles are 86.80 (9), 10.47 (8) and 82.01 (10)°, respectively. In the crystal, the A molecules are linked by pairs of C—H⋯F hydrogen bonds, forming inversion dimers with an R22(28) ring motif. The dimers are linked by C—H⋯O hydrogen bonds and a C—H⋯π interaction, forming columns stacking along the a-axis direction. The B molecules are linked to each other in a similar manner and form columns separating the columns of A molecules. Full Article text
flu Crystal structure and Hirshfeld surface analysis of N-(2-chlorophenylcarbamothioyl)-4-fluorobenzamide and N-(4-bromophenylcarbamothioyl)-4-fluorobenzamide By scripts.iucr.org Published On :: 2019-06-21 The title compounds, C14H10ClFN2OS (1) and C14H10BrFN2OS (2), were synthesized by two-step reactions. The dihedral angles between the aromatic rings are 31.99 (3) and 9.17 (5)° for 1 and 2, respectively. Compound 1 features an intramolecular bifurcated N—H⋯(O,Cl) link due to the presence of the ortho-Cl atom on the benzene ring, whereas 2 features an intramolecular N—H⋯O hydrogen bond. In the crystal of 1, inversion dimers linked by pairs of N—H⋯S hydrogen bonds generate R22(8) loops. The extended structure of 2 features the same motif but an additional weak C—H⋯S interaction links the inversion dimers into [100] double columns. Hirshfeld surface analyses indicate that the most important contributors towards the crystal packing are H⋯H (26.6%), S⋯H/H.·S (13.8%) and Cl⋯H/H⋯Cl (9.5%) contacts for 1 and H⋯H (19.7%), C⋯H/H⋯C (14.8%) and Br⋯H/H⋯Br (12.4%) contacts for 2. Full Article text
flu Crystal structures and Hirshfeld surface analysis of a series of 4-O-arylperfluoropyridines By scripts.iucr.org Published On :: 2019-07-04 Five new crystal structures of perfluoropyridine substituted in the 4-position with phenoxy, 4-bromophenoxy, naphthalen-2-yloxy, 6-bromonaphthalen-2-yloxy, and 4,4'-biphenoxy are reported, viz. 2,3,5,6-tetrafluoro-4-phenoxypyridine, C11H5F4NO (I), 4-(4-bromophenoxy)-2,3,5,6-tetrafluoropyridine, C11H4BrF4NO (II), 2,3,5,6-tetrafluoro-4-[(naphthalen-2-yl)oxy]pyridine, C15H7F4NO (III), 4-[(6-bromonaphthalen-2-yl)oxy]-2,3,5,6-tetrafluoropyridine, C15H6BrF4NO (IV), and 2,2'-bis[(perfluoropyridin-4-yl)oxy]-1,1'-biphenyl, C22H8F8N2O2 (V). The dihedral angles between the aromatic ring systems in I–IV are 78.74 (8), 56.35 (8), 74.30 (7), and 64.34 (19)°, respectively. The complete molecule of V is generated by a crystallographic twofold axis: the dihedral angle between the pyridine ring and adjacent phenyl ring is 80.89 (5)° and the equivalent angle between the biphenyl rings is 27.30 (5)°. In each crystal, the packing is driven by C—H⋯F interactions, along with a variety of C—F⋯π, C—H⋯π, C—Br⋯N, C—H⋯N, and C—Br⋯π contacts. Hirshfeld surface analysis was conducted to aid in the visualization of these various influences on the packing. Full Article text
flu Syntheses, crystal structures and Hirshfeld surface analyses of (3aR,4S,7R,7aS)-2-(perfluoropyridin-4-yl)-3a,4,7,7a-tetrahydro-4,7-methanoisoindole-1,3-dione and (3aR,4S,7R,7aS)-2-[(perfluoropyridin-4-yl)oxy]-3a,4,7,7a- By scripts.iucr.org Published On :: 2019-07-12 The syntheses and crystal structures of the title compounds, C14H8F4N2O2 and C14H8F4N2O3, are reported. In each crystal, the packing is driven by C—H⋯F intertactions, along with a variety of C—H⋯O, C—O⋯π, and C—F⋯π contacts. Hirshfeld surface analysis was conducted to aid in the visualization of these various influences on the packing: they showed that the largest contributions to the surface contacts arise from H⋯F/F⋯H interactions, followed by H⋯H and O⋯H/H⋯O. Full Article text
flu Crystal structure of (15,20-bis(2,3,4,5,6-pentafluorophenyl)-5,10-{(pyridine-3,5-diyl)bis[(sulfanediylmethylene)[1,1'-biphenyl]-4',2-diyl]}porphyrinato)nickel(II) dichloro By scripts.iucr.org Published On :: 2019-07-12 The crystal structure of the title compound, [Ni(C63H31F10N5S2)]·xCH2Cl2 (x > 1/2), consists of Ni–porphyrin complexes that are located in general positions and dichloromethane solvent molecules that are disordered around centers of inversion. The NiII ions are in a square-pyramidal (CN5) coordination, with four porphyrin N atoms in the equatorial and a pyridine N atom in the apical position and are shifted out of the porphyrine N4 plane towards the coordinating pyridine N atom. The pyridine substituent is not exactly perpendicular to the N4 plane with an angle of intersection between the planes planes of 80.48 (6)°. The dichloromethane solvent molecules are hydrogen bonded to one of the four porphyrine N atoms. Two complexes are linked into dimers by two symmetry-equivalent C—H⋯S hydrogen bonds. These dimers are closely packed, leading to cavities in which additional dichloromethane solvent molecules are embedded. These solvent molecules are disordered and because no reasonable split model was found, the data were corrected for disordered solvent using the PLATON SQUEEZE routine [Spek (2015). Acta Cryst. C71, 9–18]. Full Article text
flu Crystal structure, Hirshfeld surface analysis and computational studies of 5-[(prop-2-en-1-yl)sulfanyl]-1-[2-(trifluoromethyl)phenyl]-1H-tetrazole By scripts.iucr.org Published On :: 2019-08-23 The title compound, C11H9F3N4S, was synthesized from 2-(trifluoromethyl)aniline by a multi-step reaction. It crystallizes in the non-centrosymmetric space group Pna21, with one molecule in the asymmetric unit, and is constructed from a pair of aromatic rings [2-(trifluoromethyl)phenyl and tetrazole], which are twisted by 76.8 (1)° relative to each other because of significant steric hindrance of the trifluoromethyl group at the ortho position of the benzene ring. In the crystal, very weak C—H⋯N and C—H⋯F hydrogen bonds and aromatic π–π stacking interactions link the molecules into a three-dimensional network. To further analyse the intermolecular interactions, a Hirshfeld surface analysis, as well as interaction energy calculations, were performed. Full Article text
flu The synthesis and crystal structure of bis[3,3-diethyl-1-(phenylimino-κN)thiourea-κS]silver hexafluoridophosphate By scripts.iucr.org Published On :: 2019-08-30 The structure of the title complex, [Ag(C11H15N3S)2]PF6, has monoclinic (P21/c) symmetry, and the silver atom has a distorted square-planar geometry. The coordination complex crystallized from mixing silver hexafluoridophosphate with a concentrated tetrahydrofuran solution of N,N-diethylphenylazothioformamide [ATF; systematic name: 3,3-diethyl-1-(phenylimino)thiourea] under ambient conditions. The resultant coordination complex exhibits a 2:1 ligand-to-metal ratio, with the silver(I) atom having a fourfold AgN2S2 coordination sphere, with a single PF6 counter-ion. In the crystal, however, one sulfur atom from an ATF ligand of a neighboring complex coordinates to the silver atom, with a bond distance of 2.9884 (14) Å. This creates a polymeric zigzag chain propagating along the c-axis direction. The chains are linked by C—H⋯F hydrogen bonds, forming slabs parallel to the ac plane. Full Article text
flu Crystal structure of (15,20-bis(2,3,4,5,6-pentafluorophenyl)-5,10-{(4-methylpyridine-3,5-diyl)bis[(sulfanediylmethylene)[1,1'-biphenyl]-4',2-diyl]}porphyrinato)nickel(II) dichloro By scripts.iucr.org Published On :: 2019-09-27 The title compound, [Ni(C64H33F10N5S2)]·xCH2Cl2, consists of discrete NiII porphyrin complexes, in which the five-coordinate NiII cations are in a distorted square-pyramidal coordination geometry. The four porphyrin nitrogen atoms are located in the basal plane of the pyramid, whereas the pyridine N atom is in the apical position. The porphyrin plane is strongly distorted and the NiII cation is located above this plane by 0.241 (3) Å and shifted in the direction of the coordinating pyridine nitrogen atom. The pyridine ring is not perpendicular to the N4 plane of the porphyrin moiety, as observed for related compounds. In the crystal, the complexes are linked via weak C—H⋯F hydrogen bonds into zigzag chains propagating in the [001] direction. Within this arrangement cavities are formed, in which highly disordered dichloromethane solvate molecules are located. No reasonable structural model could be found to describe this disorder and therefore the contribution of the solvent to the electron density was removed using the SQUEEZE option in PLATON [Spek (2015). Acta Cryst. C71, 9–18]. Full Article text
flu Crystal structure and Hirshfeld surface analysis of bis[hydrazinium(1+)] hexafluoridosilicate: (N2H5)2SiF6 By scripts.iucr.org Published On :: 2019-09-20 In the title inorganic molecular salt, (N2H5)2SiF6, the silicon atom at the centre of the slightly distorted SiF6 octahedron [range of Si—F distances = 1.6777 (4)–1.7101 (4) Å] lies on a crystallographic inversion centre. In the crystal, the ions are connected by N—H⋯N and N—H⋯F hydrogen bonds; the former link the cations into [010] chains and the latter (some of which are bifurcated or trifurcated) link the ions into a three-dimensional network. The two-dimensional fingerprint plots show that F⋯H/H⋯F interactions dominate the Hirshfeld surface (75.5%) followed by H⋯H (13.6%) and N⋯H/H⋯N (8.4%) whereas F⋯F (1.9%) and F⋯N/N⋯F (0.6%) have negligible percentages. The title compound is isostructural with its germanium-containing analogue. Full Article text
flu Crystal structure and Hirshfeld surface analysis of 3-(cyclopropylmethoxy)-4-(difluoromethoxy)-N-(pyridin-2-ylmethyl)benzamide By scripts.iucr.org Published On :: 2019-09-20 The title compound, C18H18F2N2O3, crystallizes with two independent molecules (A and B) in the asymmetric unit. They differ essentially in the orientation of the pyridine ring with respect to the benzene ring; these two rings are inclined to each other by 53.3 (2)° in molecule A and by 72.9 (2)° in molecule B. The 3-(cyclopropylmethoxy) side chain has an extended conformation in both molecules. The two molecules are linked by a pair of C—H⋯O hydrogen bonds and two C—H⋯π interactions, forming an A–B unit. In the crystal, this unit is linked by N—H⋯O hydrogen bonds, forming a zigzag –A–B–A–B– chain along [001]. The chains are linked by C—H⋯N and C—H⋯F hydrogen bonds to form layers parallel to the ac plane. Finally, the layers are linked by a third C—H⋯π interaction, forming a three-dimensional structure. The major contributions to the Hirshfeld surface are those due to H⋯H contacts (39.7%), followed by F⋯H/H⋯F contacts (19.2%). Full Article text
flu Crystal structures of three hexakis(fluoroaryloxy)cyclotriphosphazenes By scripts.iucr.org Published On :: 2019-09-27 The syntheses and crystal structures of three cyclotriphosphazenes, all with fluorinated aryloxy side groups that generate different steric characteristics, viz. hexakis(pentafluorophenoxy)cyclotriphosphazene, N3P3(OC6F5)6, 1, hexakis[4-(trifluoromethyl)phenoxy]cyclotriphosphazene, N3P3[OC6H4(CF3)]6, 2 and hexakis[3,5-bis(trifluoromethyl)phenoxy]cyclotriphosphazene, N3P3[OC6H3(CF3)2]6 3, are reported. Specifically, each phosphorus atom bears either two pentafluorophenoxy, 4-trifluoromethylphenoxy, or 3,5-trifluoromethylphenoxy groups. The central six-membered phosphazene rings display envelope pucker conformations in each case, albeit to varying degrees. The maximum displacement of the `flap atom' from the plane through the other ring atoms [0.308 (5) Å] is seen in 1, in a molecule that is devoid of hydrogen atoms and which exhibits a `wind-swept' look with all the aromatic rings displaced in the same direction. In 3 an intramolecular C—H(aromatic)⋯F interaction is observed. All the –CF3 groups in 2 and 3 exhibit positional disorder over two rotated orientations in close to statistical ratios. The extended structures of 2 and 3 are consolidated by C—H⋯F interactions of two kinds: (a) linear chains, and (b) cyclic between molecules related by inversion centers. In both 1 and 3, one of the six substituted phenyl rings has a parallel-displaced aromatic π–π stacking interaction with its respective symmetry mate with slippage values of 2.2 Å in 1 and 1.0 Å in 3. None of the structures reported here have solvent voids that could lead to clathrate formation. Full Article text
flu Crystal structure of tetrakis(tetrahydrofuran-κO)bis(trifluoromethanesulfonato-κO)iron(II) By scripts.iucr.org Published On :: 2019-09-27 The title compound, [Fe(CF3SO3)2(C4H8O)4], is octahedral with two trifluoromethanesulfonate ligands in trans positions and four tetrahydrofurane molecules in the equatorial plane. By the conformation of the ligands the complex is chiral in the crystal packing. The compound crystallizes in the Sohncke space group P212121 and is enantiomerically pure. The packing of the molecules is determined by weak C—H⋯O hydrogen bonds. The crystal studied was refined as a two-component inversion twin. Full Article text
flu Crystal structures of 2-(2-bromo-5-fluorophenyl)-8-ethoxy-3-nitro-2H-thiochromene and 2-(2-bromo-5-fluorophenyl)-7-methoxy-3-nitro-2H-thiochromene By scripts.iucr.org Published On :: 2019-10-31 Two thiochromene compounds containing Br and F atoms, namely 2-(2-bromo-5-fluorophenyl)-8-ethoxy-3-nitro-2H-thiochromene (C17H13BrFNO3S, A) and 2-(2-bromo-5-fluorophenyl)-7-methoxy-3-nitro-2H-thiochromene (C16H11BrFNO3S, B), were prepared via the condensation reaction between 2-mercaptobenzaldehyde and nitrostyrene derivatives. In both compounds, the thiochromene plane is almost perpendicular to the phenyl ring. In the structure of A, molecules are assembled via π–π stacking and C—H⋯O and C—F⋯π interactions. In the crystal packing of B, molecules are linked by C—H⋯F, C—H⋯O, C—H⋯π and π–π interactions. Full Article text
flu Crystal structure and Hirshfeld surface analysis of 2,2'-{(1E,1'E)-[ethane-1,2-diylbis(azanylylidene)]bis(methanylylidene)}bis[4-(trifluoromethoxy)phenol]copper(II) hydroquinone hemisolvate By scripts.iucr.org Published On :: 2019-10-29 In the title complex, [Cu(C18H12F6N2O4)]·0.5C6H6O2, the CuII ion has a square-planar coordination geometry, being ligated by two N and two O atoms of the tetradentate open-chain Schiff base ligand 6,6'-{(1E,1'E)-[ethane-1,2-diylbis(azanylylidene)]bis(methanylylidene)}bis[2-(trifluoromethoxy)phenol]. The crystal packing is stabilized by intramolecular O—H⋯O and intermolecular C—H⋯F, C—H⋯O and C—H⋯π hydrogen bonds. In addition, weak π–π interactions form a three-dimensional structure. Hirshfeld surface analysis and two-dimensional fingerprint plots were performed and created to analyze the intermolecular interactions present in the crystal, indicating that the most important contributions for the crystal packing are from F⋯H/H⋯F (25.7%), H⋯H (23.5%) and C⋯H/H⋯C (12.6%) interactions. Full Article text
flu Crystal structure of the coordination polymer catena-poly[[[(acetonitrile-κN)copper(I)]-μ3-1,3-dithiolane-κ3S:S:S'] hexafluoridophosphate] By scripts.iucr.org Published On :: 2020-01-01 The polymeric title compound, [Cu2(C2H3N)2(C3H6S2)2](PF6)2, represents an example of a one-dimensional coordination polymer resulting from the reaction of [Cu(MeCN)4][PF6] with 1,3-dithiolane. The cationic one-dimensional ribbon consists of two copper(I) centers each ligated by one acetonitrile molecule and interconnected through two bridging 1,3-dithiolane ligands. One S-donor site of each ligand is κ1-bound to Cu, whereas the second S atom acts as a four-electron donor, bridging two Cu atoms in a κ4-bonding mode. The positive charge of each copper cation is compensated for by a hexafluoridophosphate counter-ion. In the crystal, the polymer chains are linked by a series of C—H⋯F hydrogen bonds, forming a supramolecular framework. The crystal studied was refined as a two-component twin. Full Article text
flu Synthesis and crystal structure of (1,8-naphthyridine-κ2N,N')[2-(1H-pyrazol-1-yl)phenyl-κ2N2,C1]iridium(III) hexafluoridophosphate dichloromethane monosolvate By scripts.iucr.org Published On :: 2020-01-01 The solvated title salt, [Ir(C9H7N2)2(C8H6N2)]PF6·CH2Cl2, was obtained from the reaction between 1,8-naphthyridine (NAP) and an orthometalated iridium(III) precursor containing a 1-phenylpyrazole (ppz) ligand. The asymmetric unit comprises one [Ir(ppz)2(NAP)]+ cation, one PF6− counter-ion and one CH2Cl2 solvent molecule. The central IrIII atom of the [Ir(ppz)2(NAP)]+ cation is distorted-octahedrally coordinated by four N atoms and two C atoms, whereby two N atoms stem from the NAP ligand while the ppz ligands ligate through one N and one C atom each. In the crystal, the [Ir(ppz)2(NAP)]+ cations and PF6− counter-ions are connected with each other through weak intermolecular C—H⋯F hydrogen bonds. Together with an additional C—H⋯F interaction involving the solvent molecule, a three-dimensional network structure is formed. Full Article text
flu Crystal structure of di-μ-trihydro(pentafluorophenyl)borato-tetrakis(tetrahydrofuran)disodium By scripts.iucr.org Published On :: 2020-01-07 The title compound, [Na(μ-C6F5BH3)(C4H8O)2]2, represents a dimeric structure of sodium and organoborohydride, located about a centre of inversion. The Na⋯B distances of 2.7845 (19) and 2.7494 (18) Å were apparently longer than the Li⋯B distances (2.403–2.537 Å) of the lithium organotrihydroborates in the previous reports. Moreover, an interaction between the sodium atom and one fluorine atom on the 2-position of the benzene ring is observed [Na—F = 2.6373 (12) Å]. In the crystal, the dimeric molecules are stacked along the b-axis via a π–π interaction between the benzene rings. Full Article text