Information card for entry 2218485

Structure parameters

• Chemical name: 2-Amino-4-methylpyridinium 4-aminobenzoate
• Formula: C13 H15 N3 O2
• Calculated formula: C13 H15 N3 O2
• SMILES: Nc1ccc(cc1)C(=O)[O-].[nH+]1c(N)cc(cc1)C
• Title of publication: 2-Amino-4-methylpyridinium 4-aminobenzoate
• Authors of publication: Shen, Hong; Nie, Jing-Jing; Xu, Duan-Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o1129
• a: 5.5734 ± 0.0014 Å
• b: 8.8154 ± 0.0016 Å
• c: 25.374 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1246.7 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes