rf Punjab COVID-19 patient's family refuse to claim his body, district officials perform last rites By www.newkerala.com Published On :: Wed, 08 Apr 2020 12:52:01 +0530 Full Article
rf No decision yet on extending curfew: Punjab CM By www.newkerala.com Published On :: Thu, 09 Apr 2020 07:34:01 +0530 Full Article
rf Seven more COVID-19 cases surface in Punjab, total count 106 By www.newkerala.com Published On :: Fri, 10 Apr 2020 10:24:02 +0530 Full Article
rf No decision yet on extending the curfew beyond April 14: Punjab CM By www.newkerala.com Published On :: Fri, 10 Apr 2020 11:02:01 +0530 Full Article
rf Amid community spread fears, Punjab extends curfew By www.newkerala.com Published On :: Sat, 11 Apr 2020 07:59:02 +0530 Full Article
rf Will follow curfew till May 3: Punjab CM to all-party leaders By www.newkerala.com Published On :: Wed, 15 Apr 2020 07:38:01 +0530 Full Article
rf Chandigarh to make public the names of curfew violators By www.newkerala.com Published On :: Thu, 16 Apr 2020 08:27:01 +0530 Full Article
rf Lovely University gets notice for violating curfew norms By www.newkerala.com Published On :: Fri, 17 Apr 2020 17:25:01 +0530 Full Article
rf No relaxation in curfew till May 3, says Punjab CM By www.newkerala.com Published On :: Mon, 20 Apr 2020 09:48:01 +0530 Full Article
rf No relaxation in curfew till May 3 in Punjab; no special concessions for Ramzan By www.newkerala.com Published On :: Tue, 21 Apr 2020 06:38:01 +0530 Full Article
rf PGIMER team that performed re-implantation surgery on Punjab cop to be honoured By www.newkerala.com Published On :: Wed, 22 Apr 2020 12:14:02 +0530 Full Article
rf Punjab sees rise in crime against women amid curfew By www.newkerala.com Published On :: Thu, 23 Apr 2020 17:36:02 +0530 Full Article
rf Military doctors in Punjab perform lifesaving operation By www.newkerala.com Published On :: Sat, 25 Apr 2020 17:47:02 +0530 Full Article
rf Punjab extends curfew by two weeks after May 3 By www.newkerala.com Published On :: Wed, 29 Apr 2020 17:54:01 +0530 Full Article
rf Combating COVID-19: Punjab CM announces to extend curfew for two more weeks By www.newkerala.com Published On :: Thu, 30 Apr 2020 08:08:02 +0530 Full Article
rf 12 rescued so far after portion of chawl collapses in Kandivali, NDRF called in By www.thehindu.com Published On :: Sun, 10 May 2020 11:22:37 +0530 Search and rescue operations are still under way, incident escalated to a Level II emergency Full Article Mumbai
rf K7 Computing bags performance awards for security solution By www.thehindubusinessline.com Published On :: Sat, 09 May 2020 21:06:57 +0530 The city-based K7 Computing Pvt Ltd, provider of cyber security solutions, has topped the winners list for the Advanced+ Performance Award from AV-Com Full Article Info-tech
rf Why Irrfan picked Piku over Matt Damon By www.rediff.com Published On :: Sun, 10 May 2020 10:09:58 +0530 'For the first time, I was seen in an overt romantic role.' Full Article
rf No player makes a debut at the age of 30, BCCI doesn't entertain such players: Irfan Pathan By www.dnaindia.com Published On :: Sun, 10 May 2020 03:14:00 GMT Pathan's statement came during an Instagram Live session with Suresh Raina. Full Article Sports Cricket
rf Irfan Pathan, Suresh Raina rally for allowing Indian players in foreign T20 leagues By indianexpress.com Published On :: Sat, 09 May 2020 17:28:14 +0000 Full Article Cricket Sports
rf X-ray reflecto-interferometer based on compound refractive lenses By scripts.iucr.org Published On :: 2019-08-12 An X-ray amplitude-splitting interferometer based on compound refractive lenses, which operates in the reflection mode, is proposed and realized. The idea of a reflecto-interferometer is to use a very simplified experimental setup where a focused X-ray beam reflected from parallel flat surfaces creates an interference pattern in a wide angular range. The functional capabilities of the interferometer were experimentally tested at the European Synchrotron Radiation Facility (ESRF) ID06 beamline in the X-ray energy range from 10 keV to 15 keV. The main features of the proposed approach, high spatial and temporal resolution, were demonstrated experimentally. The reflections from free-standing Si3N4 membranes, gold and resist layers were studied. Experimentally recorded interferograms are in good agreement with our simulations. The main advantages and future possible applications of the reflecto-interferometer are discussed. Full Article text
rf Performance of nearly fixed offset asymmetric channel-cut crystals for X-ray monochromators By scripts.iucr.org Published On :: 2019-10-16 X-ray double-crystal monochromators face a shift of the exit beam when the Bragg angle and thus the transmitted photon energy changes. This can be compensated for by moving one or both crystals accordingly. In the case of monolithic channel-cut crystals, which exhibit utmost stability, the shift of the monochromated beam is inevitable. Here we report performance tests of novel, asymmetrically cut, channel-cut crystals which reduce the beam movements by more than a factor of 20 relative to the symmetric case over the typical energy range of an EXAFS spectrum at the Cu K-edge. In addition, the presented formulas for the beam offset including the asymmetry angle directly indicate the importance of this value, which has been commonly neglected so far in the operation of double-crystal monochromators. Full Article text
rf Progress in HAXPES performance combining full-field k-imaging with time-of-flight recording By scripts.iucr.org Published On :: 2019-11-01 An alternative approach to hard-X-ray photoelectron spectroscopy (HAXPES) has been established. The instrumental key feature is an increase of the dimensionality of the recording scheme from 2D to 3D. A high-energy momentum microscope detects electrons with initial kinetic energies up to 8 keV with a k-resolution of 0.025 Å−1, equivalent to an angular resolution of 0.034°. A special objective lens with k-space acceptance up to 25 Å−1 allows for simultaneous full-field imaging of many Brillouin zones. Combined with time-of-flight (ToF) parallel energy recording this yields maximum parallelization. Thanks to the high brilliance (1013 hν s−1 in a spot of <20 µm diameter) of beamline P22 at PETRA III (Hamburg, Germany), the microscope set a benchmark in HAXPES recording speed, i.e. several million counts per second for core-level signals and one million for d-bands of transition metals. The concept of tomographic k-space mapping established using soft X-rays works equally well in the hard X-ray range. Sharp valence band k-patterns of Re, collected at an excitation energy of 6 keV, correspond to direct transitions to the 28th repeated Brillouin zone. Measured total energy resolutions (photon bandwidth plus ToF-resolution) are 62 meV and 180 meV FWHM at 5.977 keV for monochromator crystals Si(333) and Si(311) and 450 meV at 4.0 keV for Si(111). Hard X-ray photoelectron diffraction (hXPD) patterns with rich fine structure are recorded within minutes. The short photoelectron wavelength (10% of the interatomic distance) `amplifies' phase differences, making full-field hXPD a sensitive structural tool. Full Article text
rf Understanding the mechanical limitations of the performance of soft X-ray monochromators at MAX IV laboratory By scripts.iucr.org Published On :: 2020-02-19 MAX IV is a fourth-generation, or diffraction-limited, synchrotron light source with a number of state-of-the-art beamlines. The performance of a beamline is, to a high degree, set by the energy resolution it can achieve, which in turn is governed to a large extent by the monochromator. During the design phase of a monochromator, the mechanical requirements must be fully understood and met with margin. During commissioning, the performance must be verified and optimized. In this paper, six soft X-ray monochromators at MAX IV beamlines (Bloch, Veritas, HIPPIE, SPECIES, FinEstBeAMS and SoftiMAX) are examined with a focus on their resolving power, energy range and the time required to change measurement range, as those parameters are dependent on each other. The monochromators have a modern commercial design, planned and developed in close collaboration with the vendors. This paper aims to present the current status of the commissioning at MAX IV with emphasis on elucidating the mechanical limitations on the performance of the monochromators. It contains analysis of the outcome and our approach to achieve fast and high-resolution monochromators. Full Article text
rf UK Geothermal: boiling beneath the surface? - Power Technology By www.power-technology.com Published On :: Wed, 11 Dec 2019 08:00:00 GMT UK Geothermal: boiling beneath the surface? Power Technology Full Article
rf Earthquake rumbles under sea off Norfolk coast | Great Yarmouth News - Great Yarmouth Mercury By www.greatyarmouthmercury.co.uk Published On :: Thu, 23 Apr 2020 07:00:00 GMT Earthquake rumbles under sea off Norfolk coast | Great Yarmouth News Great Yarmouth Mercury Full Article
rf Structure of P46, an immunodominant surface protein from Mycoplasma hyopneumoniae: interaction with a monoclonal antibody By journals.iucr.org Published On :: Structures of the immunodominant protein P46 from M. hyopneumoniae has been determined by X-ray crystallography and it is shown that P46 can bind a diversity of oligosaccharides, particularly xylose, which exhibits a very high affinity for this protein. Structures of a monoclonal antibody, both alone and in complex with P46, that was raised against M. hyopnemoniae cells and specifically recognizes P46 are also reported. Full Article text
rf Crystal structure of pirfenidone (5-methyl-1-phenyl-1H-pyridin-2-one): an active pharmaceutical ingredient (API) By scripts.iucr.org Published On :: 2019-06-11 The crystal structure of pirfenidone, C12H11NO [alternative name: 5-methyl-1-phenylpyridin-2(1H)-one], an active pharmaceutical ingredient (API) approved in Europe and Japan for the treatment of Idiopathic pulmonary fibrosis (IPF), is reported here for the first time. It was crystallized from toluene by the temperature gradient technique, and crystallizes in the chiral monoclinic space group P21. The phenyl and pyridone rings are inclined to each other by 50.30 (11)°. In the crystal, molecules are linked by C–H⋯O hydrogen bonds involving the same acceptor atom, forming undulating layers lying parallel to the ab plane. Full Article text
rf Crystal structure and Hirshfeld surface analysis of 4-[4-(1H-benzo[d]imidazol-2-yl)phenoxy]phthalonitrile dimethyl sulfoxide monosolvate By scripts.iucr.org Published On :: 2019-05-10 This work presents the synthesis and structural characterization of [4-(1H-benzo[d]imidazol-2-yl)phenoxy]phthalonitrile, a phthalonitrile derivative carrying a benzimidazole moiety. The compound crystallizes as its dimethyl sulfoxide monosolvate, C21H12N4O·(CH3)2SO. The dihedral angle between the two fused rings in the heterocyclic ring system is 2.11 (1)°, while the phenyl ring attached to the imidazole moiety is inclined by 20.7 (1)° to the latter. In the crystal structure, adjacent molecules are connected by pairs of weak intermolecular C—H⋯N hydrogen bonds into inversion dimers. N—H⋯O and C—H⋯O hydrogen bonds with R21(7) graph-set motifs are also formed between the organic molecule and the disordered dimethyl sulfoxide solvent [occupancy ratio of 0.623 (5):0.377 (5) for the two sites of the sulfur atom]. Hirshfeld surface analysis and fingerprint plots were used to investigate the intermolecular interactions in the crystalline state. Full Article text
rf Crystal structure, Hirshfeld surface analysis and HOMO–LUMO analysis of (E)-N'-(3-hydroxy-4-methoxybenzylidene)nicotinohydrazide monohydrate By scripts.iucr.org Published On :: 2019-05-14 The molecule of the title Schiff base compound, C14H13N3O3·H2O, displays a trans configuration with respect to the C=N bond. The dihedral angle between the benzene and pyridine rings is 29.63 (7)°. The crystal structure features intermolecular N—H⋯O, C—H⋯O, O—H⋯O and O—H⋯N hydrogen-bonding interactions, leading to the formation of a supramolecular framework. A Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H⋯H (37.0%), O⋯H/H⋯O (23.7%)), C⋯H/H⋯C (17.6%) and N⋯H/H⋯N (11.9%) interactions. The title compound has also been characterized by frontier molecular orbital analysis. Full Article text
rf Crystal structure and Hirshfeld surface analysis of a conformationally unsymmetrical bischalcone: (1E,4E)-1,5-bis(4-bromophenyl)penta-1,4-dien-3-one By scripts.iucr.org Published On :: 2019-05-10 In the title bischalcone, C17H12Br2O, the olefinic double bonds are almost coplanar with their attached 4-bromophenyl rings [torsion angles = −10.2 (4) and −6.2 (4)°], while the carbonyl double bond is in an s-trans conformation with with respect to one of the C=C bonds and an s-cis conformation with respect to the other [C=C—C=O = 160.7 (3) and −15.2 (4)°, respectively]. The dihedral angle between the 4-bromophenyl rings is 51.56 (2)°. In the crystal, molecules are linked into a zigzag chain propagating along [001] by weak C—H⋯π interactions. The conformations of related bischalcones are surveyed and a Hirshfeld surface analysis is used to investigate and quantify the intermolecular contacts. Full Article text
rf 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
rf Crystal structure and Hirshfeld surface analysis of (Z)-6-[(2-hydroxy-4-methylanilino)methylidene]-4-methylcyclohexa-2,4-dien-1-one By scripts.iucr.org Published On :: 2019-05-14 The title compound, C15H15NO2, is a Schiff base that exists in the keto–enamine tautomeric form and adopts a Z configuration. The molecule is almost planar, with the two phenyl rings twisted relative to each other by 9.60 (18)°. There is an intramolecular N—H⋯O hydrogen bond present forming an S(6) ring motif. In the crystal, pairs of O—H⋯O hydrogen bonds link adjacent molecules into inversion dimers with an R22(18) ring motif. The dimers are linked by very weak π–π interactions, forming layers parallel to (overline{2}01). Hirshfeld surface analysis, two-dimensional fingerprint plots and the molecular electrostatic potential surfaces were used to analyse the intermolecular interactions, indicating that the most important contributions for the crystal packing are from H⋯H (55.2%), C⋯H/H⋯C (22.3%) and O⋯H/H⋯O (13.6%) interactions. Full Article text
rf Crystal structures and Hirshfeld surface analyses of 4,4'-{[1,3-phenylenebis(methylene)]bis(oxy)}bis(3-methoxybenzaldehyde) and 4,4'-{[(1,4-phenylenebis(methylene)]bis(oxy)}bis( By scripts.iucr.org Published On :: 2019-05-24 The title compounds, C24H22O6 (I) and C24H22O6 (II), each crystallize with half a molecule in the asymmetric unit. The whole molecule of compound (I) is generated by twofold rotation symmetry, the twofold axis bisecting the central benzene ring. The whole molecule of compound (II) is generated by inversion symmetry, the central benzene ring being located on an inversion center. In (I), the outer benzene rings are inclined to each other by 59.96 (10)° and by 36.74 (9)° to the central benzene ring. The corresponding dihedral angles in (II) are 0.0 and 89.87 (12)°. In the crystal of (I), molecules are linked by C—H⋯O hydrogen bonds and C—H⋯π interactions, forming ribbons propagating along the [10overline{1}] direction. In the crystal of (II), molecules are linked by C—H⋯O hydrogen bonds, forming a supramolecular framework. The Hirshfeld surface analyses indicate that for both compounds the H⋯H contacts are the most significant, followed by O⋯H/H⋯O and C⋯H/H⋯C contacts. Full Article text
rf Crystal structure and Hirshfeld surface analysis of (Z)-6-[(2-hydroxy-5-nitroanilino)methylidene]-4-methylcyclohexa-2,4-dien-1-one By scripts.iucr.org Published On :: 2019-05-17 The title compound, C14H12N2O4, is a Schiff base that exists in the keto–enamine tautomeric form and adopts a Z configuration. The molecule is almost planar, the rings making a dihedral angle of 4.99 (7)°. The molecular structure is stabilized by an intramolecular N—H⋯O hydrogen bond forming an S(6) ring motif. In the crystal, inversion-related molecules are linked by pairs of O—H⋯O hydrogen bonds, forming dimers with an R22(18) ring motif. The dimers are linked by pairs of C—H⋯O contacts with an R22(10) ring motif, forming ribbons extended along the [2overline{1}0] direction. Hirshfeld surface analysis, two-dimensional fingerprint plots and the molecular electrostatic potential surfaces were used to analyse the intermolecular interactions present in the crystal, indicating that the most important contributions for the crystal packing are from H⋯H (33.9%), O⋯H/H⋯O (29.8%) and C⋯H/H⋯C (17.3%) interactions. Full Article text
rf 2-[(4-Bromophenyl)sulfanyl]-2-methoxy-1-phenylethan-1-one: crystal structure, Hirshfeld surface analysis and computational chemistry By scripts.iucr.org Published On :: 2019-05-17 The title compound, C15H13BrO2S, comprises three different substituents bound to a central (and chiral) methine-C atom, i.e. (4-bromophenyl)sulfanyl, benzaldehyde and methoxy residues: crystal symmetry generates a racemic mixture. A twist in the molecule is evident about the methine-C—C(carbonyl) bond as evidenced by the O—C—C—O torsion angle of −20.8 (7)°. The dihedral angle between the bromobenzene and phenyl rings is 43.2 (2)°, with the former disposed to lie over the oxygen atoms. The most prominent feature of the packing is the formation of helical supramolecular chains as a result of methyl- and methine-C—H⋯O(carbonyl) interactions. The chains assemble into a three-dimensional architecture without directional interactions between them. The nature of the weak points of contacts has been probed by a combination of Hirshfeld surface analysis, non-covalent interaction plots and interaction energy calculations. These point to the importance of weaker H⋯H and C—H⋯C interactions in the consolidation of the structure. Full Article text
rf Crystal structure and Hirshfeld surface analysis of new polymorph of racemic 2-phenylbutyramide By scripts.iucr.org Published On :: 2019-05-21 A new polymorph of the title compound, C10H13NO, was obtained by recrystallization of the commercial product from a water/ethanol mixture (1:1 v/v). Crystals of the previously reported racemic and homochiral forms of 2-phenylbutyramide were grown from water–acetonitrile solution in 1:1 volume ratio [Khrustalev et al. (2014). Cryst. Growth Des. 14, 3360–3369]. While the previously reported racemic and enantiopure forms of the title compound adopt very similar supramolecular structures (hydrogen-bonded ribbons), the new racemic polymorph is stabilized by a single N—H⋯O hydrogen bond that links molecules into chains along the c-axis direction with an antiparallel (centrosymmetric) packing in the crystal. Hirshfeld molecular surface analysis was employed to compare the intermolecular interactions in the polymorphs of the title compound. Full Article text
rf Hirshfeld surface analysis and crystal structure of N-(2-methoxyphenyl)acetamide By scripts.iucr.org Published On :: 2019-05-21 The title compound, C9H11NO2, was obtained as unexpected product from the reaction of (4-{2-benzyloxy-5-[(E)-(3-chloro-4-methylphenyl)diazenyl]benzylidene}-2-phenyloxazol-5(4H)-one) with 2-methoxyaniline in the presence of acetic acid as solvent. The amide group is not coplanar with the benzene ring, as shown by the C—N—C—O and C—N—C—C torsion angles of −2.5 (3) and 176.54 (19)°, respectively. Hirshfeld surface analysis and two-dimensional fingerprint plots indicate that the most important contributions to the crystal packing are from H⋯H (53.9%), C⋯H/H⋯C (21.4%), O⋯H/H⋯O (21.4%) and N⋯H/H⋯N (1.7%) interactions. Full Article text
rf Crystal structure and Hirshfeld surface analysis of tris(2,2'-bipyridine)nickel(II) bis(1,1,3,3-tetracyano-2-ethoxypropenide) dihydrate By scripts.iucr.org Published On :: 2019-05-24 The title compound, [Ni(C10H8N2)3](C9H5N4O)2·2H2O, crystallizes as a racemic mixture in the monoclinic space group C2/c. In the crystal, the 1,1,3,3-tetracyano-2-ethoxypropenide anions and the water molecules are linked by O—H⋯N hydrogen bonds, forming chains running along the [010] direction. The bpy ligands of the cation are linked to the chain via C—H⋯π(cation) interactions involving the CH3 group. The intermolecular interactions were investigated by Hirshfeld surface analysis and two-dimensional fingerprint plots. Full Article text
rf Crystal structure and Hirshfeld surface analysis of ethyl 2-[5-(3-chlorobenzyl)-6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl]acetate By scripts.iucr.org Published On :: 2019-05-24 The title pyridazinone derivative, C21H19ClN2O3, is not planar. The unsubstituted phenyl ring and the pyridazine ring are inclined to each other, making a dihedral angle of 17.41 (13)° whereas the Cl-substituted phenyl ring is nearly orthogonal to the pyridazine ring [88.19 (13)°]. In the crystal, C—H⋯O hydrogen bonds generate dimers with R22(10) and R22(24) ring motifs which are linked by C—H⋯O interactions, forming chains extending parallel to the c-axis direction. The intermolecular interactions were investigated using Hirshfeld surface analysis and two-dimensional fingerprint plots, revealing that the most significant contributions to the crystal packing are from H⋯H (44.5%), C⋯H/H⋯C (18.5%), H⋯O/H⋯O (15.6%), Cl⋯H/H⋯Cl (10.6%) and C⋯C (2.8%) contacts. Full Article text
rf Crystal structure, DFT study and Hirshfeld surface analysis of ethyl 6-chloro-2-ethoxyquinoline-4-carboxylate By scripts.iucr.org Published On :: 2019-05-31 In the title quinoline derivative, C14H14ClNO3, there is an intramolecular C—H⋯O hydrogen bond forming an S(6) graph-set motif. The molecule is essentially planar with the mean plane of the ethyl acetate group making a dihedral angle of 5.02 (3)° with the ethyl 6-chloro-2-ethoxyquinoline mean plane. In the crystal, offset π–π interactions with a centroid-to-centroid distance of 3.4731 (14) Å link inversion-related molecules into columns along the c-axis direction. Hirshfeld surface analysis indicates that H⋯H contacts make the largest contribution (50.8%) to the Hirshfeld surface. Full Article text
rf Synthesis, crystal structure and Hirshfeld surface analysis of 2-chloro-3-[(E)-(2-phenylhydrazinylidene)methyl]quinoline By scripts.iucr.org Published On :: 2019-06-07 A new quinoline-based hydrazone, C16H12ClN3, was synthesized by a condensation reaction of 2-chloro-3-formylquinoline with phenylhydrazine. The quinoline ring system is essentially planar (r.m.s. deviation = 0.012 Å), and forms a dihedral angle of 8.46 (10)° with the phenyl ring. The molecule adopts an E configuration with respect to the central C=N bond. In the crystal, molecules are linked by a C—H⋯π-phenyl interaction, forming zigzag chains propagating along the [10overline{3}] direction. The N—H hydrogen atom does not participate in hydrogen bonding but is directed towards the phenyl ring of an adjacent molecule, so linking the chains via weak N—H⋯π interactions to form of a three-dimensional structure. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions to the crystal packing are from H⋯H (35.5%), C⋯H/H⋯C (33.7%), Cl⋯H/H⋯Cl (12.3%), N⋯H/H⋯N (9.5%) contacts. Full Article text
rf Structure and Hirshfeld surface analysis of the salt N,N,N-trimethyl-1-(4-vinylphenyl)methanaminium 4-vinylbenzenesulfonate By scripts.iucr.org Published On :: 2019-06-04 In the title compound, the asymmetric unit comprises an N,N,N-trimethyl-1-(4-vinylphenyl)methanaminium cation and a 4-vinylbenzenesulfonate anion, C12H18N+·C8H7O3S−. The salt has a polymerizable vinyl group attached to both the cation and the anion. The methanaminium and vinyl substituents on the benzene ring of the cation subtend angles of 86.6 (3) and 10.5 (9)° to the ring plane, while the anion is planar excluding the sulfonate O atoms. The vinyl substituent on the benzene ring of the cation is disordered over two sites with a refined occupancy ratio of 0.542 (11):0.458 (11). In the crystal, C—H⋯O hydrogen bonds dominate the packing and combine with a C—H⋯π(ring) contact to stack the cations and anions along the a-axis direction. Hirshfeld surface analysis of the salt and of the individual cation and anion components is also reported. Full Article text
rf 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
rf Crystal structure, Hirshfeld surface analysis and interaction energy and DFT studies of 5,5-diphenyl-1,3-bis(prop-2-yn-1-yl)imidazolidine-2,4-dione By scripts.iucr.org Published On :: 2019-06-04 The title compound, C21H16N2O2, consists of an imidazolidine unit linked to two phenyl rings and two prop-2-yn-1-yl moieties. The imidazolidine ring is oriented at dihedral angles of 79.10 (5) and 82.61 (5)° with respect to the phenyl rings, while the dihedral angle between the two phenyl rings is 62.06 (5)°. In the crystal, intermolecular C—HProp⋯OImdzln (Prop = prop-2-yn-1-yl and Imdzln = imidazolidine) hydrogen bonds link the molecules into infinite chains along the b-axis direction. Two weak C—HPhen⋯π interactions are also observed. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯H (43.3%), H⋯C/C⋯H (37.8%) and H⋯O/O⋯H (18.0%) interactions. Hydrogen bonding and van der Waals interactions are the dominant interactions in the crystal packing. Computational chemistry indicates that the C—HProp⋯OImdzln hydrogen-bond energy in the crystal is −40.7 kJ mol−1. Density functional theory (DFT) optimized structures at the B3LYP/6–311G(d,p) level are compared with the experimentally determined molecular structure in the solid state. The HOMO–LUMO behaviour was elucidated to determine the energy gap. Full Article text
rf Crystal structures and Hirshfeld surface analysis of [κ2-P,N-{(C6H5)2(C5H5N)P}Re(CO)3Br]·2CHCl3 and the product of its reaction with piperidine, [P-{(C6H5)2(C5H5N)P}(C5H11N)Re(CO)3Br] By scripts.iucr.org Published On :: 2019-06-21 The coordination of the ligands with respect to the central atom in the complex bromidotricarbonyl[diphenyl(pyridin-2-yl)phosphane-κ2N,P]rhenium(I) chloroform disolvate, [ReBr(C17H14NP)(CO)3]·2CHCl3 or [κ2-P,N-{(C6H5)2(C5H5N)P}Re(CO)3Br]·2CHCl3, (I·2CHCl3), is best described as a distorted octahedron with three carbonyls in a facial conformation, a bromide atom, and a biting P,N-diphenylpyridylphosphine ligand. Hirshfeld surface analysis shows that C—Cl⋯H interactions contribute 26%, the distance of these interactions are between 2.895 and 3.213 Å. The reaction between I and piperidine (C5H11N) at 313 K in dichloromethane leads to the partial decoordination of the pyridylphosphine ligand, whose pyridyl group is replaced by a piperidine molecule, and the complex bromidotricarbonyl[diphenyl(pyridin-2-yl)phosphane-κP](piperidine-κN)rhenium(I), [ReBr(C5H11N)(C17H14NP)(CO)3] or [P-{(C6H5)2(C5H5N)P}(C5H11N)Re(CO)3Br] (II). The molecule has an intramolecular N—H⋯N hydrogen bond between the non-coordinated pyridyl nitrogen atom and the amine hydrogen atom from piperidine with D⋯A = 2.992 (9) Å. Thermogravimetry shows that I·2CHCl3 losses 28% of its mass in a narrow range between 318 and 333 K, which is completely consistent with two solvating chloroform molecules very weakly bonded to I. The remaining I is stable at least to 573 K. In contrast, II seems to lose solvent and piperidine (12% of mass) between 427 and 463 K, while the additional 33% loss from this last temperature to 573 K corresponds to the release of 2-pyridylphosphine. The contribution to the scattering from highly disordered solvent molecules in II was removed with the SQUEEZE routine [Spek (2015). Acta Cryst. C71, 9-18] in PLATON. The stated crystal data for Mr, μ etc. do not take this solvent into account. Full Article text
rf 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
rf Crystal structure, spectroscopic characterization and Hirshfeld surface analysis of trans-diaqua[2,5-bis(pyridin-4-yl)-1,3,4-oxadiazole]dithiocyanatonickel(II) By scripts.iucr.org Published On :: 2019-06-21 The reaction of 2,5-bis(pyridin-4-yl)-1,3,4-oxadiazole (4-pox) and thiocyanate ions, used as co-ligand with nickel salt NiCl2·6H2O, produced the title complex, [Ni(NCS)2(C12H8N4O)2(H2O)2]. The NiII atom is located on an inversion centre and is octahedrally coordinated by four N atoms from two ligands and two pseudohalide ions, forming the equatorial plane. The axial positions are occupied by two O atoms of coordinated water molecules. In the crystal, the molecules are linked into a three-dimensional network through strong O—H⋯N hydrogen bonds. Hirshfeld surface analysis was used to investigate the intermolecular interactions in the crystal packing. Full Article text
rf Crystal structure and Hirshfeld surface analysis of diiodido{N'-[(E)-(phenyl)(pyridin-2-yl-κN)methylidene]pyridine-2-carbohydrazide-κ2N',O}cadmium(II) By scripts.iucr.org Published On :: 2019-06-25 In each of the two independent molecules in the asymmetric unit of the title compound, [CdI2(C18H14N4O)], the N,O,N'-tridentate N'-[(E)-(phenyl)(pyridin-2-yl-κN)methylidene]pyridine-2-carbohydrazide ligand and two iodide anions form an I2N2O pentacoordination sphere, with a distorted square-pyramidal geometry, with an I atom in the apical position. Both molecules feature an intramolecular N—H⋯N hydrogen bond. In the crystal, weak aromatic π–π stacking interactions [centroid–centroid separation = 3.830 (2) Å] link the molecules into dimers. Full Article text
rf 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