Information card for entry 2225320

Structure parameters

• Chemical name: 2-amino-5-methylpyridinium 3-aminobenzoate
• Formula: C13 H15 N3 O2
• Calculated formula: C13 H15 N3 O2
• SMILES: [nH+]1cc(ccc1N)C.[O-]C(=O)c1cc(N)ccc1
• Title of publication: 2-Amino-5-methylpyridinium 3-aminobenzoate
• Authors of publication: Hemamalini, Madhukar; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: o623 - o624
• a: 10.0739 ± 0.0002 Å
• b: 10.962 ± 0.0002 Å
• c: 11.9641 ± 0.0002 Å
• α: 90°
• β: 113.148 ± 0.001°
• γ: 90°
• Cell volume: 1214.83 ± 0.04 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: 0.0671
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1231
• Weighted residual factors for all reflections included in the refinement: 0.1377
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes