Information card for entry 2013763

Structure parameters

• Chemical name: 2,2'-bipyridinium(1+) bromide monohydrate
• Formula: C10 H11 Br N2 O
• Calculated formula: C10 H11 Br N2 O
• SMILES: [Br-].c1([nH+]cccc1)c1ncccc1.O
• Title of publication: 2,2'-Bipyridinium(1+) bromide monohydrate
• Authors of publication: Bowen, Richard J.; Fernandes, Manuel A.; Gitari, Patricia W.; Layh, Marcus
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 2
• Pages of publication: o113 - o114
• a: 7.954 ± 0.006 Å
• b: 9.681 ± 0.007 Å
• c: 14.037 ± 0.01 Å
• α: 90°
• β: 96.449 ± 0.012°
• γ: 90°
• Cell volume: 1074 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.061
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No