Information card for entry 2227199

Structure parameters

• Chemical name: 2-Amino-5-bromopyridinium 2-carboxybenzoate
• Formula: C13 H11 Br N2 O4
• Calculated formula: C13 H11 Br N2 O4
• SMILES: Brc1c[nH+]c(N)cc1.O=C([O-])c1ccccc1C(=O)O
• Title of publication: 2-Amino-5-bromopyridinium 2-carboxybenzoate
• 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: 9
• Pages of publication: o2269 - o2270
• a: 9.0192 ± 0.0004 Å
• b: 10.2689 ± 0.0005 Å
• c: 14.4092 ± 0.0006 Å
• α: 82.269 ± 0.002°
• β: 83.969 ± 0.002°
• γ: 87.845 ± 0.002°
• Cell volume: 1314.72 ± 0.1 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.094
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1826
• Weighted residual factors for all reflections included in the refinement: 0.1944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes