Information card for entry 2222721

Structure parameters

• Chemical name: 2-(3-Pyridinio)benzimidazolium pentachloridobismuthate(III) monohydrate
• Formula: C12 H13 Bi Cl5 N3 O
• Calculated formula: C12 H13 Bi Cl5 N3 O
• SMILES: [Bi](Cl)(Cl)([Cl-])([Cl-])Cl.O.[nH]1c2c([nH+]c1c1c[nH+]ccc1)cccc2
• Title of publication: 2-(3-Pyridinio)benzimidazolium pentachloridobismuthate(III) monohydrate
• Authors of publication: Cui, Li-Jing; Xu, Hai-Jun; Pang, Yi-Jie
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: m852
• a: 9.3297 ± 0.0019 Å
• b: 13.391 ± 0.003 Å
• c: 14.476 ± 0.003 Å
• α: 90°
• β: 101.78 ± 0.03°
• γ: 90°
• Cell volume: 1770.5 ± 0.7 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• 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: 0.0872
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes