Information card for entry 2236410

Structure parameters

• Chemical name: 3-(6-Aminopyridinium-3-yl)benzoate monohydrate
• Formula: C12 H12 N2 O3
• Calculated formula: C12 H12 N2 O3
• SMILES: C(=O)(c1cc(ccc1)c1c[nH+]c(cc1)N)[O-].O
• Title of publication: 3-(6-Aminopyridinium-3-yl)benzoate monohydrate
• Authors of publication: Yuan, Zong-Yong; Zhao, Jun; Peng, Zhao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: o3119
• a: 7.1956 ± 0.0018 Å
• b: 13.091 ± 0.009 Å
• c: 11.987 ± 0.01 Å
• α: 90°
• β: 101.44 ± 0.03°
• γ: 90°
• Cell volume: 1106.7 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.1211
• Residual factor for significantly intense reflections: 0.0838
• Weighted residual factors for significantly intense reflections: 0.1907
• Weighted residual factors for all reflections included in the refinement: 0.2147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes