Information card for entry 2023403

Structure parameters

• Chemical name: 3-(4-Cyanothiophen-3-yl)-[1,2,4]selenadiazolo[4,5-<i>a</i>]pyridin-4-ium chloride
• Formula: C11 H6 Cl N3 S Se
• Calculated formula: C11 H6 Cl N3 S Se
• SMILES: [se]1nc([n+]2c1cccc2)c1cscc1C#N.[Cl-]
• Title of publication: Synthesis, structural characterization, Hirshfeld surface analysis and QTAIM analysis of 3-(4-cyano-thio-phen-3-yl)-[1,2,4]selena-diazolo[4,5-<i>a</i>]pyridin-4-ium chloride.
• Authors of publication: Sapronov, Alexander A.; Dukhnovsky, Evgeny A.; Kubasov, Alexey S.; Novikov, Alexander S.; Grishina, Maria M.; Dobrokhotova, Ekaterina V.; Komarovskikh, Milena R.; Shikhaliyev, Namiq Q.; Akkurt, Mehmet; Bhattarai, Ajaya; Tskhovrebov, Alexander G.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2025
• Journal volume: 81
• Journal issue: Pt 3
• Pages of publication: 224 - 228
• a: 7.142 ± 0.003 Å
• b: 8.824 ± 0.004 Å
• c: 10.255 ± 0.005 Å
• α: 101.566 ± 0.013°
• β: 107.022 ± 0.014°
• γ: 97.55 ± 0.01°
• Cell volume: 592.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0773
• Weighted residual factors for all reflections included in the refinement: 0.0806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No