world news Ancient underwater landslides help predict tsunami risk - Aberdeen Evening Express By www.eveningexpress.co.uk Published On :: Thu, 23 Apr 2020 07:00:00 GMT Ancient underwater landslides help predict tsunami risk Aberdeen Evening Express Full Article
world news Dramatic Fossil Shows a Squid-Like Creature Crushing a Fish in Its Jaws - Gizmodo UK By www.gizmodo.co.uk Published On :: Thu, 07 May 2020 22:00:00 GMT Dramatic Fossil Shows a Squid-Like Creature Crushing a Fish in Its Jaws Gizmodo UK Full Article
world news Research Centre Finance Administrator job with UNIVERSITY OF LEEDS | 206139 - Times Higher Education (THE) By www.timeshighereducation.com Published On :: Thu, 07 May 2020 05:09:11 GMT Research Centre Finance Administrator job with UNIVERSITY OF LEEDS | 206139 Times Higher Education (THE) Full Article
world news 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
world news Fossil believed to show squid-like creature attacking fish 200 million years ago - Aberdeen Evening Express By www.eveningexpress.co.uk Published On :: Wed, 06 May 2020 15:01:00 GMT Fossil believed to show squid-like creature attacking fish 200 million years ago Aberdeen Evening Express Full Article
world news Did the earth move for you? British Geological Survey has asked if Cumbrians felt an earth tremor last week - News & Star By www.newsandstar.co.uk Published On :: Sat, 02 May 2020 04:00:00 GMT Did the earth move for you? British Geological Survey has asked if Cumbrians felt an earth tremor last week News & Star Full Article
world news 2,3-Dichloro-3',4'-dihydroxybiphenyl By scripts.iucr.org Published On :: 2019-05-14 The title compound [systematic name: 4-(2,3-Dichlorophenyl)benzene-1,2-diol], C12H8Cl2O2, is a putative dihydroxylated metabolite of 2,3-dichlorobiphenyl (PCB 5). The title structure displays intramolecular O—H⋯O hydrogen bonding, and the π–π stacking distance between inversion-related chlorinated benzene rings of the title compound is 3.371 (3) Å. The dihedral angle between two benzene rings is 59.39 (8)°. Full Article text
world news Polymeric poly[[decaaquabis(μ6-1,8-disulfonato-9H-carbazole-3,6-dicarboxylato)di-μ3-hydroxy-pentazinc] decahydrate] By scripts.iucr.org Published On :: 2019-05-14 The asymmetric unit of the title MOF, [Zn5(C14H5NO10S2)2(OH)2(H2O)10]n comprises three ZnII atoms, one of which is located on a centre of inversion, a tetra-negative carboxylate ligand, one μ3-hydroxide and five water molecules, each of which is coordinated. The ZnII atom, lying on a centre of inversion, is coordinated by trans sulfoxide-O atoms and four water molecules in an octahedral geometry. Another ZnII atom is coordinated by two carboxylate-O atoms, one hydroxy-O, one sulfoxide-O and a water-O atom to define a distorted trigonal–bipyramidal geometry; a close Zn⋯O(carboxylate) interaction derived from an asymmetrically coordinating ligand (Zn—O = 1.95 and 3.07 Å) suggests a 5 + 1 coordination geometry. The third ZnII atom is coordinated in an octahedral fashion by two hydroxy-O atoms, one carboxylate-O, one sulfoxide-O and two water-O atoms, the latter being mutually cis. In all, the carboxylate ligand binds six ZnII ions leading to a three-dimensional architecture. In the crystal, all acidic donors form hydrogen bonds to oxygen acceptors to contribute to the stability of the three-dimensional architecture. Full Article text
world news 1,3-Bis{[(2,6-dimethylphenyl)sulfanyl]methyl}benzene By scripts.iucr.org Published On :: 2019-05-24 The structure of the title compound, C24H26S2, an example of a pincer ligand with an SCS-chelation motif, illustrates the steric effects of the methyl groups in the thiophenyl rings at the 2- and 6-positions, forcing a dissimilar spatial orientation of the thiophenyl rings relative to the central aryl group [dihedral angles = 33.58 (7) and 40.49 (7)°]. In the crystal, weak S⋯S contacts [3.4009 (7) Å] link the molecules into inversion dimers. Full Article text
world news 6-Amino-2-iminiumyl-4-oxo-1,2,3,4-tetrahydropyrimidin-5-aminium sulfate monohydrate By scripts.iucr.org Published On :: 2019-05-17 The title compound, C4H9N5O2+·SO42−·H2O, is the monohydrate of the commercially available compound `C4H7N5O·H2SO4·xH2O'. It is obtained by reprecipitation of C4H7N5O·H2SO4·xH2O from dilute sodium hydroxide solution with dilute sulfuric acid. The crystal structure of anhydrous 2,4,5-triamino-1,6-dihydropyrimidin-6-one sulfate is known, although called by the authors 5-amminium-6-amino-isocytosinium sulfate [Bieri et al. (1993). Private communication (refcode HACDEU). CCDC, Cambridge, England]. In the structure, the sulfate group is deprotonated, whereas one of the amino groups is protonated (R2C—NH3+) and one is rearranged to a protonated imine group (R2C=NH2+). This arrangement is very similar to the known crystal structure of the anhydrate. Several tautomeric forms of the investigated molecule are possible, which leads to questionable proton attributions. The measured data allowed the location of all hydrogen atoms from the residual electron density. In the crystal, ions and water molecules are linked into a three-dimensional network by N—H⋯O and O—H⋯O hydrogen bonds. Full Article text
world news Dichlorido{N,N,N'-trimethyl-N'-(1H-pyrazol-1-yl-κN2)methyl]ethane-1,2-diamine-κ2N,N'}copper(II) methanol monosolvate By scripts.iucr.org Published On :: 2019-05-31 In the title compound, [CuCl2(C9H18N4)]·CH3OH, the central CuII ion is coordinated by three N atoms from the pyrazole derivative ligand and two chloride co-ligands. The coordination geometry around the CuII ion is distorted trigonal–bipyramidal. In the crystal, the molecules are linked by C—H⋯O, C—H⋯Cl and O—H⋯Cl hydrogen bonds, forming a three-dimensional framework with the lattice solvent molecule. Full Article text
world news Dodecan-1-aminium sulfate trihydrate By scripts.iucr.org Published On :: 2019-05-21 The asymmetric unit of the title salt, 2C12H28N+·SO42−·3H2O, contains two n-dodecylammonium cations, one sulfate anion and three water molecules. In the crystal, N—H⋯O hydrogen bonds link the cations and anions into layers parallel to (100). These layers are further connected through O—H⋯O hydrogen-bonding interactions involving the sulfate ions and the isolated water molecules. The three-dimensional structure can also be considered as the superposition of thin inorganic layers of SO42− anions and thick layers of alkylammonium cations perpendicular to the c axis. Full Article text
world news Crystal structure of bis(1-ethyl-1H-imidazole-κN3)(meso-tetramesitylporphyrinato-κ4N,N',N'',N''')iron(III) perchlorate chlorobenzene sesquisolvate By scripts.iucr.org Published On :: 2019-05-31 In the complex cation of title compound, [Fe(C56H52N4)(C5H8N2)2]ClO4·1.5C6H5Cl, the ironIII atom is coordinated in a distorted octahedral manner by four pyrrole N atoms of the porphyrin ring system in the equatorial plane, and by two N atoms of the 1-ethylimidazole ligands in the axial sites. A disordered perchlorate anion and one and a half chlorobenzene solvent molecules are also present. The cationic complex exhibits a highly ruffled porphyrin core. The average Fe—Np (Np is a porphyrin N atom) bond length is 1.988 (5), and the axial Fe—NIm (NIm is an imidazole N atom) bond lengths are 1.962 (3) and 1.976 (3) Å. The two 1-ethylimidazole ligands are inclined to each other by a dihedral angle of 68.62 (16)°. The dihedral angles between the 1-ethylimidazole planes and the planes of the closest Fe—Np vector are 28.52 (18) and 43.57 (13)°. Intermolecular C—H⋯Cl interactions are observed. Full Article text
world news Redetermination of the crystal structure of BaTeO3(H2O), including the localization of the hydrogen atoms By scripts.iucr.org Published On :: 2019-05-31 The redetermination of the crystal structure of barium oxidotellurate(IV) monohydrate allowed the localization of the hydrogen atoms that were not determined in the previous study [Nielsen, Hazell & Rasmussen (1971). Acta Chem. Scand. 25, 3037–3042], thus making an unambiguous assignment of the hydrogen-bonding scheme possible. The crystal structure shows a layered arrangement parallel to (001), consisting of edge-sharing [BaO6(H2O)] polyhedra and flanked by isolated [TeO3] trigonal pyramids on the top and bottom. O—H⋯O hydrogen bonds of medium strength link adjacent layers along [001]. Full Article text
world news 2-Amino-6-chloropyridine–glutaric acid (1/1) By scripts.iucr.org Published On :: 2019-06-14 In the title 1:1 co-crystal [systematic name: 6-chloropyridin-2-amine–pentanedioic acid (1/1)], C5H5ClN2·C5H8O4, the pyridine ring is essentially planar, with a maximum deviation of 0.003 (1) Å. The base and acid molecules are linked via N—H⋯O and O—H⋯N hydrogen bonds, while inversion-related acid molecules are linked via pairs of O—H⋯O hydrogen bonds. These interactions together with a C—H⋯O hydrogen bond connect the two components, forming (001) sheets. Full Article text
world news Crystal structure of bis(benzoato-κO)[5,15-diphenyl-10,20-bis(pyridin-4-yl)porphyrinato-κ4N,N',N'',N''']tin(IV) By scripts.iucr.org Published On :: 2019-07-08 In the crystal structure of the title compound, [Sn(C42H26N6)(C7H5O2)2], the SnIV ion is located on a crystallographic inversion centre and is octahedrally coordinated with an N4O2 set. Four N atoms of the porphyrin ring form the equatorial plane while the axial positions are occupied by two O atoms from benzoate anions. The molecular packing of the title complex involves non-classical hydrogen bonds of the types C—H⋯O and C—H⋯N, leading to a three-dimensional network structure. Full Article text
world news (E)-4-Iodo-2-[(phenylimino)methyl]phenol By scripts.iucr.org Published On :: 2019-06-04 The title compound, C13H10INO, is not planar as the dihedral angle between the planes of the two aryl rings is 44.5 (9)°. The configuration about the central C=N bond is E, and there is an intramolecular O—H⋯N hydrogen bond which generates an S(6) ring. The molecular packing is stabilized by weak C—H⋯π interactions. The structure was refined as a two-component inversion twin. Full Article text
world news Bis[benzyl 2-(heptan-4-ylidene)hydrazine-1-carboxylate]bis(thiocyanato)cobalt(II) By scripts.iucr.org Published On :: 2019-06-11 The title compound, [Co(NCS)2(C15H22N2O2)2] or C32H44CoN6O4S2, was prepared from cobalt(II) nitrate, benzyl carbazate and ammonium thiocyanate in the presence of 4-heptanone. The compound crystallizes with two centrosymmetric complexes in which the cobalt(II) atoms have a trans-CoO2N4 octahedral coordination geometry. In the crystal, N—H⋯S, C—H⋯S and C—H⋯.π contacts stack the complex molecules along the b-axis direction. Full Article text
world news 6-Methyluracil: a redetermination of polymorph (II) By scripts.iucr.org Published On :: 2019-06-21 6-Methyluracil, C5H6N2O2, exists in two crystalline phases: form (I), monoclinic, space group P21/c [Reck et al. (1988). Acta Cryst. A44, 417–421] and form (II), monoclinic, space group C2/c [Leonidov et al. (1993). Russ. J. Phys. Chem. 67, 2220–2223]. The structure of polymorph (II) has been redetermined providing a significant increase in the precision of the derived geometric parameters. In the crystal, molecules form ribbons approximately running parallel to the c-axis direction through N—H⋯O hydrogen bonds. The radical differences observed between the crystal packing of the two polymorphs may be responsible in form (II) for an increase in the contribution of the polar canonical forms C—(O−)=N—H+ relative to the neutral canonical form C(=O)—N—H induced by hydrogen-bonding interactions. Full Article text
world news Bis(15-crown-5-κ5O)barium tetrakis(isothiocynato-κN)zinc(II) By scripts.iucr.org Published On :: 2019-06-25 In the title compound, [Ba(C10H20O5)2][Zn(NCS)4], the 15-crown-5 molecules are disordered over two positions with site occupancies of 0.706 (4) and 0.294 (4). The Ba2+ ions are sandwiched between the 15-crown-5 rings and Zn2+ ions are surrounded by four N atoms from the thiocyanate ligands in a distorted tetrahedral geometry. The crystal studied was refined as an inversion twin. Full Article text
world news Dibromido[N-(1-diethylamino-1-oxo-3-phenylpropan-2-yl)-N'-(pyridin-2-yl)imidazol-2-ylidene]palladium(II) dichloromethane monosolvate By scripts.iucr.org Published On :: 2019-07-15 In the molecule of the title N,N'-disubstituted imidazol-2-ylidene palladium(II) complex, [PdBr2(C21H24N4O)]·CH2Cl2, the palladium(II) atom adopts a slightly distorted square-planar coordination (r.m.s. deviation = 0.0145 Å), and the five-membered chelate ring is almost planar [maximum displacement = 0.015 (8) Å]. The molecular conformation is enforced by intramolecular C—H⋯Br hydrogen bonds. In the crystal, complex molecules and dichloromethane molecules are linked into a three-dimensional network by C—H⋯O and C—H⋯Br hydrogen bonds. Full Article text
world news n-Decyltrimethylammonium bromide By scripts.iucr.org Published On :: 2019-07-12 The title compound, C13H30N+·Br− (systematic name: N,N,N-trimethyl-1-decanaminium bromide), forms crystals having a bilayer structure, comprised of layers of trimethylammonium cations and bromide anions separated by the inter-digitated n-decyl groups of the cation; close ammonium-methyl-C—H⋯Br contacts connect the ions. The n-decyl chain adopts a slightly distorted all-trans conformation. The n-decyl chain exhibits positional disorder with all atoms at half occupancy. The sample was a racemic twin. Full Article text
world news Poly[diaqua[μ4-2-(carboxylatomethoxy)benzoato][μ2-2-(carboxylatomethoxy)benzoato]dicadmium(II)] By scripts.iucr.org Published On :: 2019-07-09 In the title compound, [Cd2(C9H6O5)2(H2O)2]n, the crystallographically distinct CdII cations are coordinated in pentagonal–bipyramidal and octahedral fashions. The 2-(carboxymethoxy)benzoate (cmb) ligands connect the Cd atoms into [Cd2(cmb)2(H2O)2)]n coordination polymer ribbons that are oriented along the a-axis direction. Supramolecular layers are formed parallel to (01overline{1}) by O—H⋯O hydrogen bonding between the ribbons. The supramolecular three-dimensional crystal structure of the title compound is then constructed by π–π stacking interactions with a centroid–centroid distance of 3.622 (2) Å between cmb ligands in adjacent layer motifs. Full Article text
world news N-Ethyl-N'-(3-methylbenzoyl)-S,S-diphenylsulfodiimide By scripts.iucr.org Published On :: 2019-07-15 The asymmetric unit of the title sulfodiimide, C22H22N2OS, consists of two crystallographically independent molecules with similar conformations The environment around each sulfur atom is a slightly distorted tetrahedron with two S=N bonds and two S—C bonds. The S= N(m-methylbenzoyl) and S=N(NEt) bond lengths are 1.584 (3) and 1.528 (2) Å, respectively, for one molecule, and 1.575 (2) and 1.529 (3) Å, respectively, for the other. The dihedral angles between the two phenyl rings in the molecules are 86.76 (8) and 82.49 (8)°. The N—S—N—C(m-methylbenzoyl) and N—S—N—C(ethyl) torsion angles are −60.5 (2) and −50.28 (19)°, respectively, for one molecule, and 62.9 (2) and 44.2 (3)°, respectively, for the other. In the crystal, each independent molecule is linked to its inversion-related molecule via a pair of C—H⋯O hydrogen bonds, forming a dimer. Full Article text
world news 7-(Biphenyl-4-yl)-6-hydroxyindan-1-one By scripts.iucr.org Published On :: 2019-07-16 The title compound, C21H16O2, was isolated from the reaction of 1-(2-methoxyethoxy)-1-vinylcyclopropane, 4-ethynylbiphenyl, and CO in a [5 + 1 + 2 + 1] cycloaddition reaction catalysed by [Rh(CO)2Cl]2. The crystals precipitated directly from the crude reaction mixture. A hydrogen-bonding framework between the hydroxy and carbonyl groups of a symmetry-related neighbour connects the molecules into chains running parallel to the crystallographic c axis. A minor non-merohedral twin component was included in the refinement. Full Article text
world news Iodo(triphenyl)silane By scripts.iucr.org Published On :: 2019-07-09 The molecular structure of the title compound, C18H15ISi, which crystallizes in the space group C2/c, does not exhibit any unusual features. Two weak C—H⋯π interactions may help to consolidate the packing. The present structure is not isostructural with the known Ph3SiX (X = F, Cl or Br) compounds. Full Article text
world news 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
world news N-Methyl-N-propyltryptamine (MPT) By scripts.iucr.org Published On :: 2019-07-09 The title compound {systematic name: [2-(1H-indol-3-yl)ethyl](methyl)propylamine}, C14H20N2, has a single molecule in the asymmetric unit. The molecules in the unit cell are held together in infinite one-dimensional chains along [010] through N—H⋯N hydrogen bonds between indole H atoms and trialkylamine N atoms. Full Article text
world news N-[(Pyridin-2-yl)methyl]thiophene-2-carboxamide By scripts.iucr.org Published On :: 2019-07-26 In the title compound, C11H10N2OS, the dihedral angle between the thiophene and pyridine rings is 77.79 (8)°. In the crystal, inversion dimers linked by pairs of N—H⋯N hydrogen bonds generate R22(10) loops. The dimers are reinforced by pairs of C—H⋯N interactions and C—H⋯O interactions link the dimers into [010] chains. Full Article text
world news Bis(2-methyllactato)borate tetrahydrate By scripts.iucr.org Published On :: 2019-07-12 The asymmetric unit of the title compound (systematic name: 3,3,8,8-tetramethyl-1,4,6,9-tetraoxa-λ4-boraspiro[4.4]nonane-2,7-dione tetrahydrate), C8H12BO6·4H2O, consists of half a bis(2-methyllactato)borate molecule and two water molecules of solvation. In the crystal, O—H⋯O hydrogen bonds link the components into a three-dimensional network. Full Article text
world news (2S,3S,4R,4a'R,5R,5a'R,11a'R,12'S,12a'R)-5-(Acetoxymethyl)-2',2',10',10'-tetramethyloctahydro-3H,8'H-spiro[furan-2,7'-[1,3]dioxino[4',5':5,6]pyrano[3,2-d][1,3,6]trioxocine]-3,4,12'-triyl tria By scripts.iucr.org Published On :: 2019-07-12 While the crystal structure analysis of the title compound, C26H38O15, a synthetic derivative of sucrose, was originally reported 40 years ago [Drew et al. (1979). Carbohydr. Res. 71, 35–42], the present work has allowed for the determination of its absolute configuration through the application of resonant scattering techniques. Full Article text
world news 1,2,4,5-Tetrachloro-3,6-diiodobenzene benzene monosolvate By scripts.iucr.org Published On :: 2019-07-19 The title compound, C6Cl4I2·C6H6, crystallizes from benzene solution as cube-shaped crystals in the triclinic space group Poverline{1} with Z = 1. The asymmetric unit of the crystal structure contains one half of each molecule. In the crystal, the benzene ring is almost orthogonal to the perhalobenzene ring and the molecules are linked by C—I⋯π interactions, with a close contact between the iodine atom and the benzene ring of 3.412 (1) Å. Full Article text
world news catena-Poly[[diaquacadmium(II)]-μ2-3-(4-carboxylatophenyl)propionato] By scripts.iucr.org Published On :: 2019-07-19 In the title compound, [Cd(C10H8O4)(H2O)2)]n, the CdII cation is coordinated in a distorted trigonal–prismatic fashion. 3-(4-Carboxyphenyl)propionate (cpp) ligands connect the CdII cations into zigzag [Cd(cpp)(H2O)2)]n coordination polymer chains, which are oriented parallel to [101]. The chains aggregate into supramolecular layers oriented parallel to (10overline{1}) by means of O—H⋯O hydrogen bonding between bound water molecules and ligating cpp carboxylate O atoms. The layers stack in an ABAB pattern along [100] via other O—H⋯O hydrogen-bonding mechanisms also involving the bound water molecules. The crystal studied was an inversion twin. Full Article text
world news Di-μ-acetato-bis{[3-benzyl-1-(2,4,6-trimethylphenyl)imidazol-2-ylidene]silver(I)} By scripts.iucr.org Published On :: 2019-07-30 The title compound, [Ag2(C2H3O2)2(C19H20N2)2] (2), was readily synthesized by treatment of 3-benzyl-1-(2,4,6-trimethylphenyl)imidazolium chloride with silver acetate. The solution structure of the complex was analyzed by NMR spectroscopy, while the solid-state structure was confirmed by single-crystal X-ray diffraction studies. Compound 2 crystallizes in the triclinic space group Poverline{1}, with a silver-to-carbene bond length (Ag—CNHC) of 2.084 (3) Å. The molecule resides on an inversion center, so that only half of the molecule is crystallographically unique. The planes defined by the two imidazole rings are parallel to each other, but not coplanar [interplanar distance is 0.662 (19) Å]. The dihedral angles between the imidazole ring and the benzyl and mesityl rings are 77.87 (12) and 72.86 (11)°, respectively. The crystal structure features π–π stacking interactions between the benzylic groups of inversion-related (−x + 1, −y + 1, −z + 1) molecules and C—H⋯π interactions. Full Article text
world news trans-Bis(dimethyl sulfoxide-κO)bis(3-nitrobenzohydroxamato-κ2O,O')zinc(II) By scripts.iucr.org Published On :: 2019-07-19 Single crystals of the title complex, [Zn(C7H5N2O4)2(C2H6OS)2] or [Zn(NBZH)2(DMSO)2], were isolated from a dimethyl sulfoxide (DMSO) solution containing [Zn(NBZH)2]·2H2O (NBZH = 3-nitrobenzohydroxamate anion). The asymmetric unit comprises of one O,O'-chelating NBZH anion, one O-bound DMSO ligand and one zinc(II) cation localized on an inversion centre. The three-dimensional crystal packing includes N—H⋯O and C—H⋯O hydrogen bonding, as well as O⋯H and H⋯H contacts identified by Hirshfeld isosurface analysis. Full Article text
world news (2,2-Bipyridine-κ2N,N')chlorido[η6-1-methyl-4-(propan-2-yl)benzene]ruthenium(II) tetraphenylborate By scripts.iucr.org Published On :: 2019-07-19 The title complex, [RuCl(C10H14)(C10H8N2)](C24H20B), has monoclinic (P21) symmetry at 100 K. It was prepared by the reaction of the dichlorido[1-methyl-4-(propan-2-yl)benzene]ruthenium(II) dimer with 2,2'-bipyridine, followed by the addition of ammonium tetraphenylborate. The 1-methyl-4-(propan-2-yl)benzene group, the 2,2'-bipyridine unit and a chloride ion coordinate the ruthenium(II) atom, with the 1-methyl-4-(propan-2-yl)benzene ring and bipyridine moieties trans to each other. In the crystal, the complex cations are linked by C—H⋯Cl hydrogen bonds, forming chains parallel to [010]. These chains are linked by a number of C—H⋯π interactions, involving the phenyl rings of the tetraphenylborate anion and a pyridine ring of the bpy ligand, resulting in the formation of layers parallel to (10overline{1}). Full Article text
world news Poly[[μ4-4-(carboxylatomethyl)benzoato]zinc(II)] By scripts.iucr.org Published On :: 2019-07-19 In the title compound, [Zn(C9H6O4)]n, the ZnII cations are coordinated in a tetrahedral fashion by carboxylate O-atom donors belonging to four 4-(carboxymethyl) benzoate (4-cmb) ligands. Each 4-cmb ligand binds to four ZnII cations in an exotetradentate fashion to create a non-interpenetrated [Zn(4-cmb)]n three-dimensional coordination polymer network with a new non-diamondoid 66 topology. The crystal studied was refined as an inversion twin. Full Article text
world news (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
world news 8,13-Diisopropyl-10,11-dimethyl-bis([1,3]dioxolo[4',5':6,7]naphtho)[1,2-d;2,1-f][1,3]dioxepine By scripts.iucr.org Published On :: 2019-07-30 The title compound, C31H30O6, was obtained by protecting the six hydroxy groups of apogossypol by acetalization with dichloromethane. The molecule has a bridging dioxepine unit which hinders the rotation around the 2,2'-internaphthyl bond. The dihedral angle between the naphthyl units is 55.73 (3)°. In the crystal, very weak C—H⋯O interactions may help to consolidate the packing. Full Article text
world news 6-Nitro-1,10-phenanthrolin-5-amine By scripts.iucr.org Published On :: 2019-07-19 In the title compound, C12H8N4O2, the dihedral angle between the phenanthroline ring system and the nitro group is 23.75 (14)°. The molecule features intramolecular N—H⋯O and C—H⋯O hydrogen bonds. In the crystal, N—H⋯(N,N), C—H⋯N and C—H⋯O hydrogen bonds link the molecules into [100] chains. Full Article text
world news (S)-1-(Benzylselanyl)-3-phenylpropan-2-amine By scripts.iucr.org Published On :: 2019-07-26 In the title compound, C16H19NSe, the dihedral angle between the benzene rings is 66.49 (12) and a weak intramolecular N—H⋯Se hydrogen bond generates an S(6) ring. In the crystal, weak N—H⋯N hydrogen bonds link the molecules into [100] chains. Full Article text
world news 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
world news (1,4,8,11-Tetraazacyclotetradecane)palladium(II) diiodide monohydrate By scripts.iucr.org Published On :: 2019-07-23 In the title compound, [Pd(C10H24N4)]I2·H2O, the PdII ion is four-coordinated in a slightly distorted square-planar coordination environment defined by four N atoms from a 1,4,8,11-tetraazacyclotetradecane ligand. The cationic complex, two I− anions and the solvent water molecule are linked through intermolecular hydrogen bonds into a three-dimensional network structure. Full Article text
world news (Pyridine-2,6-dicarboxylato-κ3O,N,O')(2,2':6',2''- terpyridine-κ3N,N',N'')nickel(II) dimethylformamide monosolvate monohydrate By scripts.iucr.org Published On :: 2019-07-26 In the title complex, [Ni(C7H3NO4)(C15H11N3)]·C3H7NO·H2O, the NiII ion is six-coordinated within an octahedral geometry defined by three N atoms of the 2,2':6',2''-terpyridine ligand, and two O atoms and the N atom of the pyridine-2,6-dicarboxylate di-anion. In the crystal, the complex molecules are stacked in columns parallel to the a axis being connected by π–π stacking [closest inter-centroid separation between pyridyl rings = 3.669 (3) Å]. The connections between columns and solvent molecules to sustain a three-dimensional architecture are of the type water-O—H⋯O(carbonyl) and pyridyl-, methyl-C—H⋯O(carbonyl). Full Article text
world news 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
world news 3-(2,5-Dichlorothiophen-3-yl)-5-(2,4-dimethoxyphenyl)-1-methyl-4,5-dihydro-1H-pyrazole By scripts.iucr.org Published On :: 2019-07-26 In the title compound, C16H16Cl2N2O2S, the pyrazole ring has an envelope conformation with the C atom bearing the phenyl ring being the flap. The dihedral angles between the central pyrazole ring (all atoms) and pendant thiophene and phenyl rings are 2.00 (14) and 81.49 (12)°, respectively. In the crystal, weak C—H⋯O, Cl⋯π and π–π stacking interactions link the molecules into a three-dimensional network. Full Article text
world news Bis(μ2-4-nitrophenolato)bis(4-nitrophenolato)di-μ3-oxido-octaphenyltetratin chloroform sesquisolvate [+ solvate]: a tetranuclear stannoxane By scripts.iucr.org Published On :: 2019-08-06 The title tetranuclear stannoxane, [Sn4(C6H5)8(C6H4NO3)4O2]·1.5CHCl3·solvent, crystallized with two independent complex molecules, A and B, in the asymmetric unit together with 1.5 molecules of chloroform. There is also a region of disordered electron density, which was corrected for using the SQUEEZE routine [Spek (2015). Acta Cryst. C71, 9–18]. The oxo-tin core of each complex is in a planar `ladder' arrangement and each Sn atom is fivefold SnO3C2 coordinated, with one tin centre having an almost perfect square-pyramidal coordination geometry, while the other three Sn centres have distorted shapes. In the crystal, the complex molecules are arranged in layers, composed of A or B complexes, lying parallel to the bc plane. The complex molecules are linked by a number of C—H⋯O hydrogen bonds within the layers and between the layers, forming a supramolecular three-dimensional structure. Full Article text
world news 5-Chloro-2-ferrocenylbenzo[d]oxazole By scripts.iucr.org Published On :: 2019-08-16 The asymmetric unit of the title compound, [Fe(C5H5)(C12H7ClNO)], consists of one ferrocenyl group bonded to chlorobenzo[d]oxazole. The conformation of the ferrocenyl moiety is slightly away from eclipsed. The bond angles between the 5-chloro-benzoxazole and ferrocenyl fragments are N—C—C = 127.4 (7)° and O—C—C = 116.8 (7)°. The benzo[d]oxazole ring is planar (r.m.s. deviation = 0.0042 Å) and makes an angle of 11.3 (4)° with the cyclopentadienyl ring attached to it. The crystal packing is characterized by intermolecular π–π contacts, resulting in chain formation along the b-axis direction. The centroid-to-centroid distance between the six- and five-membered rings is 3.650 (5) Å. Together with a C—H⋯π interaction, these intermolecular contacts form laminar arrays along the ac plane. Full Article text
world news 6-Nitro-1,3-benzoxazole-2(3H)-thione By scripts.iucr.org Published On :: 2019-08-16 In the title compound, C7H4N2O3S, the dihedral angle between the fused ring system (r.m.s. deviation = 0.008 Å) and the nitro group at the 6-position is 7.3 (2)°. In the crystal, bifurcated N—H⋯(O,O) hydrogen bonds link the molecules into [010] chains. The chains are cross-linked by π–π stacking interactions to form (001) sheets. Full Article text
world news Crystal structure of a salt with a protonated sugar cation and a cobalt(II) complex anion: (GlcN–H, K)[Co(NCS)4]·2H2O By scripts.iucr.org Published On :: 2019-09-06 The title compound, d-(+)-glucosammonium potassium tetrathiocyanatocobaltate(II) dihydrate, K(C6H14NO5)[Co(NCS)4]·2H2O or (GlcNH)(K)[Co(NCS)4]·2H2O, has been obtained as a side product of an incomplete salt metathesis reaction of d-(+)-glucosamine hydrochloride (GlcN·HCl) and K2[Co(NCS)4]. The asymmetric unit contains a d-(+)-glucosammonium cation, a potassium cation, a tetraisothiocyanatocobalt(II) complex anion and two water molecules. The water molecules coordinate to the potassium cation, which is further coordinated via three short K+⋯SCN− contacts involving three [Co(NCS)4]2− complex anions and via three O atoms of two d-(+)-glucosammonium cations, leading to an overall eightfold coordination around the potassium cation. Hydrogen-bonding interactions between the building blocks consolidate the three-dimensional arrangement. Full Article text