Information card for entry 2023252

Structure parameters

• Chemical name: 3-(Phenylselanyl)[1,2,4]selenadiazolo[4,5-<i>a</i>]pyridin-4-ylium chloride dichloromethane
• Formula: C12.35 H9.7 Cl1.7 N2 Se2
• Calculated formula: C12.352 H9.704 Cl1.704 N2 Se2
• Title of publication: Coupling between 2-pyridylselenyl chloride and phenylselenocyanate: synthesis, crystal structure and non-covalent interactions
• Authors of publication: Temesgen, Ayalew W.; Tskhovrebov, Alexander G.; Artemjev, Alexey A.; Kubasov, Alexey S.; Novikov, Alexander S.; Borisov, Alexander V.; Kirichuk, Anatoly A.; Kritchenkov, Andreii S.; Le, Tuan Anh
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 10
• a: 11.087 ± 0.003 Å
• b: 11.758 ± 0.005 Å
• c: 11.991 ± 0.003 Å
• α: 90°
• β: 115.337 ± 0.006°
• γ: 90°
• Cell volume: 1412.8 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0634
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.0881
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No