Information card for entry 2238042

Structure parameters

• Chemical name: 2-Amino-4-methylpyridinium 2-nitrobenzoate
• Formula: C13 H13 N3 O4
• Calculated formula: C13 H13 N3 O4
• SMILES: c1(ccccc1C(=O)[O-])N(=O)=O.c1cc(cc([nH+]1)N)C
• Title of publication: 2-Amino-4-methylpyridinium 2-nitrobenzoate
• Authors of publication: Muralidharan, Srinivasan; Elavarasu, Narayanan; Srinivasan, Thothadri; Gopalakrishnan, Rengasamy; Velmurugan, Devadasan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 6
• Pages of publication: o910
• a: 12.2049 ± 0.0003 Å
• b: 9.8463 ± 0.0002 Å
• c: 11.5405 ± 0.0002 Å
• α: 90°
• β: 107.106 ± 0.001°
• γ: 90°
• Cell volume: 1325.51 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0508
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.1249
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes