issue contents

ISSN: 2056-9890

February 2023 issue

Highlighted illustration

Cover illustration: The crystal structure of the phenylpyrazole-based insecticide ethiprole incorporates whole-molecule configurational disorder. A straightforward step-by-step overview of the model building and refinement process is presented as an instructional exercise in modelling whole-molecule disorder in a non-rigid molecule. See: Vinaya, Basavaraju, Srinivasa, Shreenivas, Yathirajan & Parkin [Acta Cryst. (2022). E78, 54–59].

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.

research communications

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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.

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The crystal structure of the caesium salt of dimethyl-N-benzoyl­amido­phosphate is reported and discussed.

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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.

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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.

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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.

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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.

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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.

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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.

Research communications

Research communications are designed to help authors bring out the science behind their structure determinations. Authors are encouraged to report more than one structure in the same communication and also to include the results of investigations with other techniques. The Research communications format makes Acta E the natural home for structure determinations with interesting science to report.


Emerging Sources Citation Index

Acta E is included in the Emerging Sources Citation Index.


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