Information card for entry 2226661

Structure parameters

• Chemical name: 4-Carboxypyridinium bromide
• Formula: C6 H6 Br N O2
• Calculated formula: C6 H6 Br N O2
• SMILES: [Br-].OC(=O)c1cc[nH+]cc1
• Title of publication: 4-Carboxypyridinium bromide
• Authors of publication: Wang, Yingchun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1553
• a: 7.3179 ± 0.0015 Å
• b: 7.3433 ± 0.0015 Å
• c: 13.532 ± 0.003 Å
• α: 90°
• β: 94.37 ± 0.03°
• γ: 90°
• Cell volume: 725.1 ± 0.3 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: 0.0751
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0872
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes