Crystal structure and Hirshfeld surface analysis of (5aS,8aR)-3,5a-dimethyl-8-methylidene-2-oxododecahydrooxireno[2 ′ ,3 ′ :6,7]naphtho[1,2-b]furan-6-yl (Z)-2-methylbut-2-enoate extracted from Ferula persica
In the title compound, C20H26O5, the two cyclohexane rings adopt boat and half-chair conformations. In the crystal, adjacent molecules are connected by intermolecular C — H...O hydrogen bonds, forming a three-dimensional network. According to a Hirshfeld surface study, H...H interactions are the most significant contributors to the crystal packing (63.0%). (Source: Acta Crystallographica Section E)
Source: Acta Crystallographica Section E - April 21, 2023 Category: Chemistry Authors: Karimli, E.G. Khrustalev, V.N. Kurasova, M.N. Akkurt, M. Khalilov, A.N. Bhattarai, A. Mamedov, İ .G. Tags: crystal structure hydrogen bonds sesquiterpene lactones Ferula persica Hirshfeld surface analysis research communications Source Type: research
Formation of Ba3Nb0.75Mn2.25O9-6H during thermochemical reduction of Ba4NbMn3O12-12R
The resurgence of interest in hydrogen-related technologies has stimulated new studies aimed at advancing lesser-developed water-splitting processes, such as solar thermochemical hydrogen production (STCH). Progress in STCH has been largely hindered by a lack of new materials able to efficiently split water at a rate comparable to ceria under identical experimental conditions. BaCe0.25Mn0.75O3 (BCM) recently demonstrated enhanced hydrogen production over ceria and has the potential to further our understanding of two-step thermochemical cycles. A significant feature of the 12R hexagonal perovskite structure of BCM is the t...
Source: Acta Crystallographica Section E - April 14, 2023 Category: Chemistry Authors: Strange, N.A. Bell, R.T. Park, J.E. Stone, K.H. Coker, E.N. Ginley, D.S. Tags: crystal structure powder synchrotron diffraction complex oxides hexagonal perovskites solar thermochemical hydrogen production research communications Source Type: research
Crystal structure of bis[4-(allyloxy)-N ′ -(but-2-en-1-ylidene)benzohydrazidato]nickel(II)
In the title complex, [Ni(C14H15N2O2)2], the nickel(II) atom exhibits a square-planar coordination geometry, being coordinated by two negatively charged N,O chelating ligands in a trans configuration, with the metal located on a crystallographic center of symmetry. The X-ray structural characterization showed the complex to be disordered over two orientations with refined occupancies of 0.898 (2) and 0.102 (2). The whole molecule is close to planar, the five- and six-membered rings subtending a dihedral angle of 7.5 (2) ° . The crystal packing is supported by C — H... π and C — H...O interactions that for...
Source: Acta Crystallographica Section E - April 14, 2023 Category: Chemistry Authors: Khan, S.S. Howlader, M.B.H. Sheikh, M.C. Miyatake, R. Zangrando, E. Tags: crystal structure nickel complex allyloxy benzohydrazide research communications Source Type: research
Crystal structures and Hirshfeld surface analyses of tetrakis(4,5-dihydrofuran-2-yl)silane and tetrakis(4,5-dihydrofuran-2-yl)germane
The title compounds Si(C4H5O)4 (1) and Ge(C4H5O)4 (2) are dihydrofuryl compounds of silicon and germanium and are useful building blocks for the functionalization of these elements. Both structures crystallize in space group P21/n in the monoclinic crystal system with two molecules in the asymmetric unit: the Si and Ge atoms adopt slightly distorted tetrahedral geometries, while the C4H5O moieties exhibit shallow envelope conformations. Through a Hirshfeld surface analysis of the structures, interactions within the crystal packing could be elucidated: compound 1 features a polymeric chain in the (101) plane via C — H...O...
Source: Acta Crystallographica Section E - April 14, 2023 Category: Chemistry Authors: Ressel, A. Krupp, A. Strohmann, C. Tags: crystal structure dihydrofuranyl groups (DHF) Hirshfeld surface analysis dihydrofurylsilan dihydrofurylgermane research communications Source Type: research
Syntheses, crystal structures and Hirshfeld surface analyses of four molecular salts of amitriptynol
The syntheses and crystal structures of four salts of amitriptynol (C20H25NO) with different carboxylic acids are described. The salts formed directly from solutions of amitriptyline (which first hydrolysed to amitriptynol) and the corresponding acid in acetonitrile to form amitriptynolium [systematic name: (3-{2-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl}propyl)dimethylazanium] 4-methoxybenzoate monohydrate, C20H26NO+ · C8H7O3 − · H2O, (I), amitriptynolium 3,4-dimethoxybenzoate trihydrate, C20H26NO+ · C9H9O4 − · 3H2O, (II), amitriptynolium 2-chlorobenzoate, C20H26NO+ · C7H4ClO2 − , (III)...
Source: Acta Crystallographica Section E - April 14, 2023 Category: Chemistry Authors: Vinaya Anil Kumar, H.G. Mohan Kumar, T.M. Lakshmana, B. Basavaraju, Y.B. Yathirajan, H.S. Parkin, S. Tags: amitriptynol amitriptyline hydrogen bonding Hirshfeld-surface analysis crystal structure research communications Source Type: research
Structural, Hirshfeld surface and three-dimensional interaction-energy studies of 1,3,5-triethyl 2-amino-3,5-dicyano-4,6-bis(4-fluorophenyl)cyclohex-1-ene-1,3,5-tricarboxylate
In the title compound, C29H27F2N3O6, which crystallizes in the monoclinic space group P21/c, the cyclohexenone ring is puckered and adopts an envelope conformation. The crystal structure features various intermolecular interactions, such as N — H...O, C — H...N and C — H...O. These interactions were investigated using Hirshfeld surface analysis and the three-dimensional interaction energies were calculated using the B3LYP/6 – 31 G(d,p) energy density model. (Source: Acta Crystallographica Section E)
Source: Acta Crystallographica Section E - April 14, 2023 Category: Chemistry Authors: Chandana, S.N. Ganesha, D.P. Sreenatha, N.R. Harisha, A.S. Lakshminarayana, B.N. Tags: single-crystal XRD envelope conformation Hirshfeld surfaces three-dimensional interaction energies research communications Source Type: research
Crystal structure of N-[3-(benzo[d]thiazol-2-yl)-6-bromo-2H-chromen-2-ylidene]-4-methylbenzenamine
The title compound, C23H15BrN2OS, was the unexpected product in an attempted synthesis of the isomeric 3-(benzo[d]thiazol-2-yl)-6-bromo-1-p-tolylquinolin-2(1H)-one. The Cchromene=N — C angle is wide [125.28 (8) ° ]. The benzothiazole and chromene ring systems are almost coplanar, with their planes parallel to (1\overline{1}0); the toluene ring system is rotated by ca 40 ° out of the chromene plane. The molecular packing involves layers with π -stacking, borderline `weak' hydrogen bonds and possible C — H... π contacts. (Source: Acta Crystallographica Section E)
Source: Acta Crystallographica Section E - April 14, 2023 Category: Chemistry Authors: Abdallah, A.E.M. Elgemeie, G.H. Jones, P.G. Tags: crystal structure benzo[d]thiazole chromene imine π – -stacking research communications Source Type: research
Crystal structure and Hirshfeld surface analysis of 2,2 ′ -[(3,5-di-tert-butyl-4-hydroxyphenyl)methanediyl]bis(3-hydroxy-5,5-dimethylcyclohex-2-en-1-one)
In the title compound, C31H44O5, molecules are connected by O — H...O and C — H...O hydrogen bonds, forming hydrogen-bonded zigzag chains running along the b axis and parallel to the (001) plane. The molecular packing is stabilized by van der Waals interactions between these chains along the a and c axes. The intermolecular interactions in the crystal structure were quantified and analysed using Hirshfeld surface analysis. (Source: Acta Crystallographica Section E)
Source: Acta Crystallographica Section E - April 14, 2023 Category: Chemistry Authors: Khalilov, A.N. Khrustalev, V.N. Aleksandrova, L.V. Akkurt, M. Rzayev, R.M. Bhattarai, A. Mamedov, İ .G. Tags: crystal structure hydrogen bonds hydrogen-bonded zigzag chains van der Waals interactions 1,8-dioxo-octahydroxanthene Hirshfeld surface analysis research communications Source Type: research
Synthesis and crystal structure of a new copper(II) complex based on 5-ethyl-3-(pyridin-2-yl)-1,2,4-triazole
The title compound, bis[ μ -3-ethyl-5-(pyridin-2-yl)-1H-1,2,4-triazol-1-ido]bis[acetato(dimethylformamide)copper(II)], [Cu2(C9H9N4)2(C2H3O2)2(C3H7NO)2] or [Cu2(LEt)2(OAc)2(dmf)2], is a triazolate complex, which contains two 3-(2-pyridyl)-5-ethyl-triazolates (LEt) − in bidentate-bridged coordination modes. Both copper atoms are involved in the formation of a planar six-membered metallocycle Cu – [N — N]2 – Cu. The inversion center of the complex is located at the mid-point of the Cu...Cu vector. Each CuII atom has a distorted trigonal – bipyramidal environment formed by the three nitrogen atoms of the deprotonate...
Source: Acta Crystallographica Section E - April 14, 2023 Category: Chemistry Authors: Petrenko, Y.P. Khomenko, D.M. Doroshchuk, R.O. Raspertova, I.V. Shova, S. Lampeka, R.D. Tags: copper(II) complex X-ray crystallography acetate anion 3-(2-pyridyl)-1,2,4-triazole crystal packing research communications Source Type: research
Electron crystallography and dedicated electron-diffraction instrumentation
Electron diffraction (known also as ED, 3D ED or microED) is gaining momentum in science and industry. The application of electron diffraction in performing nano-crystallography on crystals smaller than 1 µ m is a disruptive technology that is opening up fascinating new perspectives for a wide variety of compounds required in the fields of chemical, pharmaceutical and advanced materials research. Electron diffraction enables the characterization of solid compounds complementary to neutron, powder X-ray and single-crystal X-ray diffraction, as it has the unique capability to measure nanometre-sized crystals. The recent...
Source: Acta Crystallographica Section E - April 14, 2023 Category: Chemistry Authors: Simoncic, P. Romeijn, E. Hovestreydt, E. Steinfeld, G. Santiso-Qui ñ ones, G. Merkelbach, J. Tags: 3D electron diffraction nano crystallography instrumentation electron diffractometer 3D electron diffraction, nano crystallography, instrumentation, electron diffractometer research communications Source Type: research
Crystal and molecular structure of 4-fluoro-1H-pyrazole at 150 K
Only two 4-halo-1H-pyrazole crystal structures are known to date (chloro and bromo, the structure of 4-iodo-1H-pyrazole has not been reported yet). The triclinic structure of 4-fluoro-1H-pyrazole, C3H3FN2 (P\overline{1}), reported here is not isomorphous with those of the chloro and bromo analogues (which are isomorphous, orthorhombic Pnma). To avoid sublimation during the measurement, diffraction data were collected at 150 K. Two crystallographically unique 4-fluoro-1H-pyrazole moieties linked by an N — H...N hydrogen bond are found in the asymmetric unit. Unlike the trimeric supramolecular motifs found in the struc...
Source: Acta Crystallographica Section E - April 6, 2023 Category: Chemistry Authors: Ahmed, B.M. Zeller, M. Mezei, G. Tags: pyrazole crystal structure low temperature hydrogen-bonding motifs research communications Source Type: research
Syntheses and crystal structures of three salts of 1-(4-nitrophenyl)piperazine
The crystal structures and Hirshfeld surface analyses of three salts of 1-(4-nitrophenyl)piperazine with 2-chlorobenzoic acid, 2-bromobenzoic acid and 2-iodobenzoic acid are reported. The chlorobenzoate salt, C10H14N3O2+ · C7H4ClO2 − , contains whole-ion-disordered cations and anions, which were modeled with two equivalent conformations with occupancies of 0.745 (10)/0.255 (10) and 0.563 (13)/0.437 (13), respectively. The bromobenzoate and iodobenzoate derivatives are isomorphous and crystallize as hemihydrates, viz. C10H14N3O2+ · C7H4BrO2 − · 0.5H2O and C10H14N3O2+ · C7H4IO2 − · 0.5H2O, respecti...
Source: Acta Crystallographica Section E - April 6, 2023 Category: Chemistry Authors: Prasad, H.J.S. Devaraju Yathirajan, H.S. Akkurt, M. Foro, S. Balerao, R. Butcher, R.J. Tags: crystal structure piperazinium cation carboxylate anion supramolecular features Hirshfeld analysis research communications Source Type: research
Two new cases of polymorphism in diagonally substituted rubrene derivatives
The crystal structures of two rubrene derivatives, 5,11-diphenyl-6,12-bis[4-(trifluoromethyl)phenyl]tetracene, C44H26F6, and 5,11-bis(4-tert-butylphenyl)-6,12-diphenyltetracene, C50H44, are presented. Each are substituted on diagonal (5/11) phenyl rings. Each derivative has one polymorph reported previously. A discussion of the differences between each derivative and its previously reported polymorph is provided. The triclinic packing of the CF3-substituted structure is similar to the packing of the parent rubrene's triclinic polymorph. In the tert-butyl-substituted structure, a planar tetracene core formed, which has been...
Source: Acta Crystallographica Section E - March 31, 2023 Category: Chemistry Authors: Clapham, M.L. Douglas, C.J. Tags: rubrene polymorphism crystal structure research communications Source Type: research
Crystal structure of bis[octakis(dimethyl sulfoxide- κ O)ytterbium(III)] pentabromidoplumbate(II) tribromide dimethyl sulfoxide monosolvate: a ytterbium-doped lead halide perovskite precursor
A mixture of PbBr2 and YbBr3 · nH2O in a dimethyl sulfoxide (DMSO) solution yielded single crystals of a lead halide perovskite precursor with ytterbium, bis[octakis(dimethyl sulfoxide)ytterbium(III)]pentabromidoplumbate(II) tribromide with dimethyl sulfoxide as co-crystallite, [Yb(C2H6OS)8][PbBr5]0.5Br1.5 · 0.5C2H6OS. The complex ions PbBr53 − and Yb(DMSO)83+ are present in the crystal together with three Br − ions and DMSO molecules. X-ray crystallography revealed that the Br − ions in YbBr3 are replaced by the solvent and bound to a PbII atom or remain free. The presence of PbBr53 − units, which are molecular ...
Source: Acta Crystallographica Section E - March 31, 2023 Category: Chemistry Authors: Kinoshita, T. Fukumoto, K. Segawa, H. Tags: lead halide perovskite ytterbium photoluminescence crystal structure research communications Source Type: research
Synthesis, crystal structure and Hirshfeld surface analysis of the hybrid salt bis(2-methylimidazo[1,5-a]pyridin-2-ium) tetrachloridomanganate(II)
The 0-D hybrid salt bis(2-methylimidazo[1,5-a]pyridin-2-ium) tetrachloridomanganate(II), (C8H9N2)2[MnCl4] or [L]2[MnCl4], consists of discrete L+ cations and tetrachloridomanganate(II) anions. The fused heterocyclic rings in the two crystallographically non-equivalent monovalent organic cations are almost coplanar; the bond lengths are as expected. The tetrahedral MnCl42 – dianion is slightly distorted with the Mn — Cl bond lengths varying from 2.3577 (7) to 2.3777 (7) Å and the Cl — Mn — Cl angles falling in the range 105.81 (3) – 115.23 (3) ° . In the crystal, the compound demonstrates a p...
Source: Acta Crystallographica Section E - March 28, 2023 Category: Chemistry Authors: Vassilyeva, O.Y. Buvaylo, E.A. Kokozay, V.N. Skelton, B.W. Tags: crystal structure organic – inorganic hybrid pseudo-layered structure 2-pyridinecarbaldehyde research communications Source Type: research
