Information card for entry 2225377

Structure parameters

• Chemical name: 2-Amino-5-methylpyridinium 4-nitrobenzoate
• Formula: C13 H13 N3 O4
• Calculated formula: C13 H13 N3 O4
• SMILES: [nH+]1c(N)ccc(c1)C.O=N(=O)c1ccc(cc1)C(=O)[O-]
• Title of publication: 2-Amino-5-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: 3
• Pages of publication: o621
• a: 13.684 ± 0.012 Å
• b: 4.025 ± 0.004 Å
• c: 12.706 ± 0.011 Å
• α: 90°
• β: 114.94 ± 0.02°
• γ: 90°
• Cell volume: 634.6 ± 1 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: 0.082
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes