Information card for entry 2201226

Structure parameters

• Chemical name: 1-Hydro-4,4'-bipyridinium bromide monohydrate
• Formula: C10 H11 Br N2 O
• Calculated formula: C10 H11 Br N2 O
• SMILES: c1(cc[nH+]cc1)c1ccncc1.[Br-].O
• Title of publication: 4,4'-Bipyridin-1-ium bromide monohydrate
• Authors of publication: Iyere, Peter A.; Boadi, William Y.; Brooks, Roxanne S.; Atwood, David; Parkin, Sean
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 8
• Pages of publication: o825 - o827
• a: 7.0273 ± 0.0014 Å
• b: 9.684 ± 0.0019 Å
• c: 15.24 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1037.1 ± 0.4 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0296
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0512
• Weighted residual factors for all reflections included in the refinement: 0.0523
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No