Information card for entry 2234607

Structure parameters

• Chemical name: 3-Aminopyridin-1-ium 3-carboxybenzoate
• Formula: C13 H12 N2 O4
• Calculated formula: C13 H12 N2 O4
• SMILES: OC(=O)c1cc(ccc1)C(=O)[O-].Nc1c[nH+]ccc1
• Title of publication: 3-Aminopyridin-1-ium 3-carboxybenzoate
• Authors of publication: Campos-Gaxiola, Jose J.; Hernández-Ortega, Simón; Morales-Morales, David; Cruz Enríquez, Adriana
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1444
• a: 11.9282 ± 0.0013 Å
• b: 8.3715 ± 0.0009 Å
• c: 13.1421 ± 0.0014 Å
• α: 90°
• β: 113.138 ± 0.002°
• γ: 90°
• Cell volume: 1206.8 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0713
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1441
• Weighted residual factors for all reflections included in the refinement: 0.1538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes