issue contents
March 2023 issue
modern approaches and tools for teaching crystallography
A periodic-like table of the 230 space groups, a sweeping overview in the spirit of the periodic table of the chemical elements, is presented. It organizes the 73 symmorphic space groups along two non-orthogonal axes of point group symmetry and general position multiplicity that separates the crystal systems in discrete color fields. The remaining non-symmorphic groups, for reasons of graphical economy, are enumerated as `isotopes' of their parent symmorphic groups.
research communications
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The crystal structure of quaternary (Sn,Pb,Bi)Pt adopts the NiAs structure type with additional occupation of voids.
CCDC reference: 2239531
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In the layer structure of di-μ2-iodido-bis[(2,2′-biquinoline-κ2N,N′)copper(I)], π–π interactions provide conectivity within and between the layers.
CCDC reference: 2237760
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In the crystal structures of the title compounds, the Zn cations are tetrahedrally coordinated forming discrete complexes, whereas the Cd cations are octahedrally coordinated in an alternating cis–cis–trans and all-trans coordination and are linked into corrugated chains by pairs of μ-1,3-bridging selenocyanate anions.
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The hydrazone form is the predominant form in the solid state. The naphthol and benzene fragments attached to the –N=N– moiety adopt the s-trans conformation. There are only two types of intermolecular interactions in the crystal structure: strong hydrogen-bonding C—H⋯O interactions and π–π stacking interactions.
CCDC reference: 2239846
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The crystal structure of the orthorhombic polymorph of N-(4-bromobenzylidene)-4-bromoaniline, C13H9Br2N, is reported for the first time. The molecule is disordered about a crystallographic inversion center.
CCDC reference: 1583365
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The syntheses and low-temperature crystal structures of four organic salts of 4-(4-nitrophenyl)piperazine are presented.
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The structures of three S-(Pyridn-2-yl) benzothioesters are presented with varying para-phenyl motifs (NO2 in 1, CH3 in 2, and OCH3 in 3). These structures presented are the first in their class. Distinct changes are observed in the interaction types present in the crystal lattice as a direct result of the electronic influence of the para-phenyl motif.
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The structure of bis(N,N-diethyl-4-methyl-4-piperazine-1-carboxamide) tetrakis(isothiocyanto)cobalt(II) [or bis(carbamazide) tetrakis(isothiocyanato)cobalt(II)] is reported. This complex represents an example of the compound found in the colormetric response in Scott's test.
CCDC reference: 2239646
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In the crystal structure of the title compound, the copper(I) cations are each tetrahedrally coordinated by two 2-chloropyrazine ligands and two iodide anions and linked into binuclear complexes by pairs of μ-1,1-bridging iodide anions.
CCDC reference: 2241117
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The syntheses and crystal structures are reported of 4-phenoxy-substituted phthalonitriles with methoxy groups in the ortho- and meta-positions of the terminal benzene rings. Short contacts play a more decisive role in the molecular packing compared to van der Waals interactions.
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The molecular structures of methyl (R)-3-{(1R,4S)-6-methoxy-4,7-dimethyl-5,8-bis[(triisopropylsilyl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl}butanoate and methyl (E)-3-{(1R,4S)-8-hydroxy-6-methoxy-4,7-dimethyl-5-[(triisopropylsilyl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl}acrylate exhibit the same configurations of the stereo centres in the 1,2,3,4-tetrahydronaphthalene moiety, the conformation of which is nearly identical in the two molecules.
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Square-planar bis[1,2-bis(4-tert-butylphenyl)ethylene-1,2-dithiolato(1–)]nickel(II) crystallizes on a general position in chiral P41212, where asymmetry is induced by twisting of the aryl rings due to intermolecular tBu-C—H⋯ringcentroid interactions in the packing pattern.
CCDC reference: 2239611
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In the crystal, an infinite chain along the a-axis direction with a C(6) chain motif is formed by N—H⋯O hydrogen bonds. C—H⋯O and C—H⋯F interactions connect these chains, generating a three-dimensional network. In addition, C—H⋯π interactions connect the molecules into layers parallel to the (100) plane.
CCDC reference: 2242647
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The synthesis of the potential antimicrobial and antiviral drug, 5-[1-benzyl-6-fluoro-7-(piperidin-1-yl)-quinolin-4(1H)-on-3-yl]-3-(4-methylcyclohex-1-yl)-1,2,4-oxadiazole, was proposed. Its molecular and crystal structures were defined and described, whereas the biological activity was predicted with molecular docking.
CCDC reference: 2241448
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(E)-5-(Ethylamino)-4-methyl-2-[(pyridin-2-yl)diazenyl]phenol forms a centrosymmetric dimeric CuII complex with a double apical-basal chlorido bridge between square-pyramidal Cu centers, while 1,10-phenanthroline forms a monomeric trigonal–bipyramidal cation with equatorial Cl ligand.
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The crystal and molecular structures of a benzoylhydrazine bearing an ether group and of its N′-[(thiophen-2-yl)methylidene derivative are reported and compared.
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The formation of a co-crystal with a zigzag topology sustained by halogen bonds involving the photoproduct rtct-tetrakis(pyridin-4-yl)cyclobutane acting as a two connecting node is reported.
CCDC reference: 2236158
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In the crystal structure of the title compound, the cobalt cations are sixfold coordinated by two terminal N-bonded selenocyanate anions and four 4-methoxypyridine coligands within a slightly distorted octahedral coordination.
CCDC reference: 2242297
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The title sulfones crystallize in space group P21/n with two molecules in each of the asymmetric units and have almost identical unit cells and extended structures. In both structures, the thiazine rings exhibit a screw-boat pucker.
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The title coordination complex, [Ni(C6H14N2O)2(H2O)2]Cl2, crystallizes in the P21/n space group. The metal ion displays a slightly distorted octahedral geometry. The crystal structure is consolidated by N—H⋯Cl, N—H⋯O, C—H⋯Cl, C—H⋯O and O—H⋯Cl hydrogen bonding.
CCDC reference: 2216667
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The quadruple-bond complex, [Mo2(p-O2CC6H4CH3)4·2(C4H8O)]·2C4H8O, crystallizes within a triclinic space group P. The slightly electron donating group on the paddlewheel carboxylate together with the axial THF negligibly perturbs the Mo—Mo bond distance.
CCDC reference: 2242699
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The crystal structures of racemic mixtures of three new flavanone-hydrazones are reported: (±,E)-N′-[5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-ylidene]-2-(naphthalen-1-yl)acetohydrazide ethyl acetate monosolvate, (±,E)-N′-[5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-ylidene]-4-hydroxybenzohydrazide ethanol monosolvate and (±,E)-N′-(6-methoxy-2-phenylchroman-4-ylidene)-2-(naphthalen-1-yloxy)acetohydrazide. All three hydrazones are in the E isomeric form and exhibit a pucker at the chiral carbon atom. The naringenin-derived hydrazones both show intramolecular hydrogen bonding between the hydrazone nitrogen atom and a hydroxy group on the chromane ring.
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The molecular and crystal structure is reported for the major diastereoisomer formed in a sterically hindered reaction of a substituted dinaphthodithiepine. The structure lends support to a reaction mechanism and transition state postulated to explain the experimentally determined preferential formation of this diastereoisomer over the minor component.
CCDC reference: 2244275