Information card for entry 2229494

Structure parameters

• Chemical name: 2-Amino-6-methylpyridinium 4-nitrobenzoate
• Formula: C13 H13 N3 O4
• Calculated formula: C13 H13 N3 O4
• SMILES: [nH+]1c(cccc1N)C.N(=O)(=O)c1ccc(cc1)C(=O)[O-]
• Title of publication: 2-Amino-6-methylpyridinium 4-nitrobenzoate
• Authors of publication: Dai, Wei-Min; Zhou, He; Hu, Yi-Qiao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: o578
• a: 8.0487 ± 0.0011 Å
• b: 6.7247 ± 0.0009 Å
• c: 12.7467 ± 0.0017 Å
• α: 90°
• β: 101.802 ± 0.007°
• γ: 90°
• Cell volume: 675.33 ± 0.16 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0521
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes