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February 2023 issue
modern approaches and tools for teaching crystallography
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The crystal structure of the phenylpyrazole insecticide ethiprole is presented along with a step-by-step overview of the model building and refinement process.
CCDC reference: 2235968
research communications
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Synthesis, characterization, and crystal structures of N,N′-bis(2-dialkylaminophenyl)thioureas
Two aryl-substituted thiourea compounds, N,N′-bis[2-(dimethylamino)phenyl]thiourea (1) and N,N′-bis[2-(diethylamino)phenyl]thiourea (2), both exhibit intramolecular hydrogen bonds, corresponding to the N—H resonance acquired from 1H NMR spectroscopy. The other N—H bonds form close contacts with the sulfur atom in an adjacent molecule. Different basicity of the NR2 substituents accounts for the red shift of the N—H stretch in 1 compared to that of 2 acquired from IR spectroscopy.
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In the crystal, molecules of the title compound are connected through C—H⋯N and C—H⋯O hydrogen bonds, I⋯O halogen bonds, π–π stacking interactions between the benzene and pyrimidine rings, and edge-to-edge electrostatic interactions, as shown by the analysis of the Hirshfeld surface and two-dimensional fingerprint plots, as well as intermolecular interaction energies.
CCDC reference: 1987361
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The crystal structure of the caesium salt of dimethyl-N-benzoylamidophosphate is reported and discussed.
CCDC reference: 2232690
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The title triazene derivatives were synthesized using a diazonium intermediate that was obtained from 3-aminopyridine and isoamyl nitrite.
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The synthesis and structures of dinuclear palladium complexes with 1,3-benzimidazolidine-2-thione and 1,3-imidazoline-2-thione are reported.
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Two organic salts based on 1,3,4 thiadiazole derivatives have been obtained and their structures have been established by single-crystal X-ray analysis.
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In the crystal structure of the title compound, discrete centrosymmetric complexes are observed, in which the Ni cations are octahedrally coordinated by two terminal N-bonded selenocyanate anions and four pyridine coligands.
CCDC reference: 2235328
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The orthophosphate BaNi2Fe(PO4)3 crystallizes in the α-CrPO4 type of structure, in which edge-sharing [Ni2O10] octahedra are linked to PO4 tetrahedra and [FeO6] octahedra to form a three-dimensional framework delimiting channels which house disordered Ba2+ cations.
CCDC reference: 2172184
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In the title compound, a (3,−1) critical point is found on the topology path connecting the (PhO)3P=O and SnPh3Cl moieties, showing that an actual O—Sn covalent bond is formed between the phosphate and the stannane derivatives.
CCDC reference: 2235598
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Organic–inorganic hybrid hexachloridostannate(IV) with 2-methylimidazo[1,5-a]pyridin-2-ium cation
The asymmetric unit of the title compound, (C8H9N2)2[SnCl6], contains one cation in a general position and one-half of the dianion situated on an inversion centre. The octahedral SnCl62– dianion is almost undistorted. The crystal structure can be seen as an arrangement of alternating organic and inorganic layers with little support from C—H⋯Cl—Sn contacts.
CCDC reference: 2235690
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The molecular and crystal structures of 1-(dinaphtho[2,1-d:1′,2′-f][1,3]dithiepin-4-yl)-2,2-dimethylpropan-1-ol and 2-(dinaphtho[2,1-d:1′,2′-f][1,3]dithiepin-4-yl)-3,3-dimethylbutan-2-ol, from asymmetric syntheses are reported.
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Single crystals of copper lead triantimony hexaselenide were obtained as a minor phase during systematic studies of the formation conditions of selenide-based sulfosalts. The crystal structure is an unusual representative of the family of sulfosalts. Instead of the expected galena-like slabs with octahedral coordination, it features mono and double-capped trigonal–prismatic, square-pyramidal and trigonal–bipyramidal coordination.
CCDC reference: 2236460
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The aluminophosphate frameworks of the title compounds, (NH4)MAl2(PO4)3·2H2O (M = Mn and Ni), consist of a three-dimensional array of vertex-sharing tetrahedral PO4 and trigonal–bipyramidal AlO5 moieties, which delineate [001] twelve-membered channels in which the ammonium NH4+ and transition-metal cations (M = Mn2+ and Ni2+) reside as charge compensators for the anionic aluminophosphate framework.
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The syntheses and crystal structures of two thiazinone compounds, in an enantiopure form, are reported. The thiazine rings in the two structures differ in their puckering, as a half-chair in the first and a boat pucker in the second.