Information card for entry 2023030

Structure parameters

• Chemical name: 3-(Propan-2-yl)-1,2,4-[1,2,4]selenadiazolo[4,5-<i>a</i>]pyridin-4-ylium chloride
• Formula: C9 H11 Cl N2 Se
• Calculated formula: C9 H11 Cl N2 Se
• Title of publication: Synthesis and crystal structure of the adduct between 2-pyridyl-selenyl chloride and isobutyro-nitrile.
• Authors of publication: Temesgen, Ayalew W.; Sapronov, Alexander A.; Kubasov, Alexey S.; Novikov, Alexander S.; Le, Tuan Anh; Tskhovrebov, Alexander G.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: Pt 3
• Pages of publication: 247 - 251
• a: 9.054 ± 0.011 Å
• b: 15.015 ± 0.015 Å
• c: 30.93 ± 0.03 Å
• α: 90°
• β: 94.1 ± 0.03°
• γ: 90°
• Cell volume: 4194 ± 8 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.1261
• Residual factor for significantly intense reflections: 0.0797
• Weighted residual factors for significantly intense reflections: 0.1735
• Weighted residual factors for all reflections included in the refinement: 0.1917
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes