Information card for entry 2226899

Structure parameters

• Chemical name: 2-Amino-4-methylpyridinium 2-hydroxy-3,5-dinitrobenzoate
• Formula: C13 H12 N4 O7
• Calculated formula: C13 H12 N4 O7
• SMILES: [nH+]1c(N)cc(cc1)C.Oc1c(N(=O)=O)cc(N(=O)=O)cc1C(=O)[O-]
• Title of publication: 2-Amino-4-methylpyridinium 2-hydroxy-3,5-dinitrobenzoate
• Authors of publication: Quah, Ching Kheng; Hemamalini, Madhukar; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o1933 - o1934
• a: 6.0111 ± 0.0015 Å
• b: 9.652 ± 0.003 Å
• c: 24.436 ± 0.006 Å
• α: 90°
• β: 100.546 ± 0.007°
• γ: 90°
• Cell volume: 1393.8 ± 0.7 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 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: 0.0744
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1287
• Weighted residual factors for all reflections included in the refinement: 0.1528
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes