Information card for entry 2224912

Structure parameters

• Chemical name: 2-Amino-4-methylpyridinium 4-nitrobenzoate
• Formula: C13 H13 N3 O4
• Calculated formula: C13 H13 N3 O4
• SMILES: O=C([O-])c1ccc(N(=O)=O)cc1.[nH+]1ccc(cc1N)C
• Title of publication: 2-Amino-4-methylpyridinium 4-nitrobenzoate
• Authors of publication: Hemamalini, Madhukar; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o335
• a: 10.5267 ± 0.0002 Å
• b: 5.0187 ± 0.0001 Å
• c: 12.2436 ± 0.0003 Å
• α: 90°
• β: 92.194 ± 0.001°
• γ: 90°
• Cell volume: 646.36 ± 0.02 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0583
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.1244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes