Information card for entry 2226898

Structure parameters

• Chemical name: 2-Amino-4-methylpyridinium 2-carboxybenzoate
• Formula: C14 H14 N2 O4
• Calculated formula: C14 H14 N2 O4
• SMILES: [nH+]1c(N)cc(cc1)C.O=C(O)c1c(cccc1)C(=O)[O-]
• Title of publication: 2-Amino-4-methylpyridinium 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: 8
• Pages of publication: o1932
• a: 13.0558 ± 0.0015 Å
• b: 6.9182 ± 0.0008 Å
• c: 14.2575 ± 0.0017 Å
• α: 90°
• β: 90.218 ± 0.002°
• γ: 90°
• Cell volume: 1287.8 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0549
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1266
• Weighted residual factors for all reflections included in the refinement: 0.1312
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes