Information card for entry 2226826

Structure parameters

• Chemical name: 2-Amino-5-bromopyridinium 2-hydroxybenzoate
• Formula: C12 H11 Br N2 O3
• Calculated formula: C12 H11 Br N2 O3
• SMILES: O=C([O-])c1c(O)cccc1.Brc1c[nH+]c(N)cc1
• Title of publication: 2-Amino-5-bromopyridinium 2-hydroxybenzoate
• Authors of publication: Quah, Ching Kheng; Hemamalini, Madhukar; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o2164 - o2165
• a: 8.9498 ± 0.0002 Å
• b: 10.8673 ± 0.0002 Å
• c: 13.1277 ± 0.0003 Å
• α: 90°
• β: 108.704 ± 0.001°
• γ: 90°
• Cell volume: 1209.37 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0333
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.0652
• Weighted residual factors for all reflections included in the refinement: 0.07
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes