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December 2022 issue
Jerry P. Jasinski tribute
The life and career of Jerry P. Jasinski are celebrated in a virtual special issue.
modern approaches and tools for teaching crystallography
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The title amino-carborane {systematic name: closo-9-[4-(dibenzylamino)phenyl]-1,2-dicarbadodecaborane(12)}, C22H29B10N, crystallized with two molecules in the asymmetric unit which are closely related by pseudo-translation symmetry. With the correct unit-cell setting, the structure could be solved and refined without any problems and the final result is a non-disordered structure where all atoms could be localized successfully.
CCDC reference: 2216569
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The title compound crystallizes in the same space group (P21/c) as the previously reported dihydrate form, but with two formula units per asymmetric unit instead of one. In the crystal, the components are linked into a three-dimensional network by classical intermolecular O—H⋯O and N—H⋯O hydrogen bonds and π–π stacking interactions.
CCDC reference: 2215274
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The synthesis and crystal structure of the title mononuclear pyrazole-based complex, [Ni(C4H6N2)4Cl2]·2CH3CN, are reported along with the results of a Hirshfeld surface analysis.
CCDC reference: 2215549
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The title compound comprises a 4-amino-1,8-naphthalimide core with a 2,2,6,6-tetramethyl-4-piperidinyl substituent bonded to each nitrogen atom and features varying bond lengths as a result of resonance.
CCDC reference: 2215550
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In the crystal structure of the title compound, the copper(II) ions are monodentately coordinated by two neutral p-nitroaniline molecules through their amino nitrogen atoms, two NO3− anions and two water molecules.
CCDC reference: 2131922
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The title complex adopts a square-planar structure, consisting of a C,N bidentate anion, an N-coordinating neutral ligand and a methyl ligand. The emission of the title complex originates from a ligand-centered π–π* transition mixed with a metal-to-ligand charge-transfer transition.
CCDC reference: 2216704
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The charge-neutral title compound is a low-spin complex with a moderately distorted pseudooctahedral coordination environment of the metal ion. As a result of the cone shape, the molecules are stacked in one-dimensional columns that are bound by weak hydrogen bonds into layers, which, in turn, are arranged in a three-dimensional lattice bound by weak interlayer C—H⋯Cl interactions.
CCDC reference: 2216680
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The macrocyclic metallacrown complex DyNa(2-PV)4[12-MCMnIIINshi-4](H2O)4·4DMF, where MC is metallacrown, shi3− is salicylhydroximate, 2-PV is 2-propylvalerate, and DMF is N,N-dimethylformamide, contains an [MnIII—N—O] repeat unit. A DyIII ion is captured on the convex side of the central MC cavity, while an Na+ ion is captured on the concave side. Four 2-propylvalerate anions bridge between each ring MnIII ion and the central DyIII ion.
CCDC reference: 2216645
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The crystal and molecular structures of N-(2-fluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-1H-benzo[d]imidazole-4-carboxamide, a non-covalent inhibitor of the mycobacterial enzyme DprE1, are reported.
CCDC reference: 2216847
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The molecular and crystal structures of the title complex, cis(S),trans(O,Nbpy)-[Ru(bpy)(ppk)(dmso-S)2](OTf)2 (bpy = 2,2′-bipyridine, ppk = phenyl-2-pyridyl ketone, dmso = dimethyl sulfoxide, and OTf− = trifluoromethanesulfonate), are reported. The Ru2+ ion has a distorted octahedral geometry with two bpy N atoms, the N and O atoms of ppk, and two S atoms of two cis dmso-S ligands.
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The title compound was prepared from dibenzo[c,e]oxepine-5(7H)-one and Lawesson's reagent in refluxing toluene. The structure is comprised of a network of C—H⋯S and C—H⋯π interactions. No π–π interactions between ring moieties were observed, most likely due to the lack of molecular planarity.
CCDC reference: 2216808
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The crystal structures of two benzenesulfonyl-carbazole derivatives are described and the intermolecular contacts in the crystals analysed using Hirshfeld surface analysis and two-dimensional fingerprint plots.
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The hexalithium ethylenediamine octaselenido tetraferrate was synthesized in solution, to be the first lithium-containing compound with chalcogenido tetraferrate cluster anions.
CCDC reference: 2217266
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In the copper–mefenamate complex, the asymmetric unit comprises a CuII cation coordinated to two mefenamate ligands solvated with a water molecule and diglyme molecule. The complex adopts a paddlewheel motif and is compared to structural analogues crystallized with dimethylformamide and dimethyl sulfoxide.
CCDC reference: 2217265
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The synthesis and X-ray structure of title dimeric oxidomethoxovanadium(V) complex are reported. Within the centrosymmetric edge-shared dioctahedral structure, each metal center is in a distorted octahedral NO5 environment.
CCDC reference: 2218751
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Thie structures of three hydride-bridged sodium aluminate compounds containing the utility amide N(SiMe3)2 are reported. One is a dihydride monomer and the others are both based on (AlHNaH)2 eight-membered rings, one being a dihydride and one a trihydride.
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The title compound consists of a layered {[Cd3Cl10]4–}∞ network with p-methylanilinium cations situated between the layers to which they are hydrogen bonded: it can be described as a two-dimensional organic–inorganic hybrid perovskite.
CCDC reference: 922195
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A metabolite of an anabolic steroid norchlorotestosterone acetate (NClTA) was successfully synthesized and characterized by 1H NMR and 13C NMR spectroscopy and single-crystal X-ray diffraction. The position of the chlorine substituent and the absolute configuration of the molecule were established.
CCDC reference: 2130048
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The crystal structure of the title compound consists of discrete complexes with approximately square-pyramidal Hg2+ coordination. Offset face-to-face π–π stacking and other intermolecular interactions were investigated with Hirshfeld surfaces and fingerprint plots.
CCDC reference: 2219283
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Two new cadmium complexes both form two-dimensional coordination polymers in which polymitrile ligands act as bridges between pairs of metal centres, forming 24-membered rings.
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The crystal and molecular structures of the azoxy derivative of the antitubercular agent 8-nitro-2-(piperidin-1-yl)-6-(trifluoromethyl)-4H-benzo[e][1,3]thiazin-4-one are reported.
CCDC reference: 2219153
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Single crystals of a new quaternary oxide, barium hexadecayttrium tetrasilicon tritriacontaoxide, BaY16Si4O33, were obtained from a melt-solidified sample prepared by heating a mixture of BaCO3, Y2O3, and SiO2 at 2073 K. The dielectric constant measured for polycrystalline ceramics of BaY16Si4O33 sintered at 1953 K was 13 (298 K, 1 MHz), and the thermal expansion coefficient was 8.70 × 10 −6 K−1 (298–873 K), which are close to the values previously reported for Y2O3.
CCDC reference: 2220459
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Two structurally different zinc(II) ions are present in the asymmetric unit of the title compound. The first exhibits a distorted tetrahedral environment formed by the O atoms of the carboxylate and nitrate anions, while the coordination environment of the second ion corresponds to a distorted octahedron formed by the O atoms of carboxylate groups and the 1-methylpyrrolidin-2-one molecules. The carboxylate anions bind the binuclear zinc-containing building units into a three-dimensional polymeric coordination network.
CCDC reference: 2217788
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The syntheses and crystal structures of three organic salts of sparfloxacin are described. Crystals of the salt with 4-methylbenzoate incorporate extended chains of fused water pentagons, reminiscent of an exotic form of linear `ice' that forms of the Cu(110) surface at low temperature.
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The asymmetric unit of the title compound contains two molecules differing slightly in the rotational orientations of the methyl groups.
CCDC reference: 2221106
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In the reaction of 2,5-dimethyl-1H-benzimidazole and 2-n-butyl-5-chloro-1H-benzimidazole with substituted benzenesulfochloride, the formation of two products was observed for two of the compounds reported, as a result of the tautomerism of benzimidazoles. The main differences between all the compounds reported pertains to the arrangement of the benzimidazole and arylsulfonyl fragments.
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A way to crystallize the 2-aminobenzoxazole–fumaric acid (1:1) co-crystal in the form of a molecular salt was proposed. Its structure was analysed from topological (Hirshfeld surface analysis) and energetic approaches (analysis of the distribution of pairwise interaction energies).
CCDC reference: 2221183
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Lithium thiocyanate and succinonitrile form a solvate structure namely, catena-poly[lithium-di-μ-thiocyanato-lithium-di-m-butanedinitrile].
CCDC reference: 2220707