Information card for entry 2225871

Structure parameters

• Common name: 2-amino-5-methylpyridinium 3,5-dinitrosalicylate
• Chemical name: 2-Amino-5-methylpyridinium 2-hydroxy-3,5-dinitrobenzoate
• Formula: C13 H12 N4 O7
• Calculated formula: C13 H12 N4 O7
• SMILES: [nH+]1c(N)ccc(c1)C.Oc1c(N(=O)=O)cc(N(=O)=O)cc1C(=O)[O-]
• Title of publication: 2-Amino-5-methylpyridinium 2-hydroxy-3,5-dinitrobenzoate
• Authors of publication: Hemamalini, Madhukar; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 5
• Pages of publication: o1194 - o1195
• a: 5.8673 ± 0.0007 Å
• b: 8.0991 ± 0.0009 Å
• c: 15.2437 ± 0.0017 Å
• α: 86.844 ± 0.003°
• β: 84.252 ± 0.003°
• γ: 81.209 ± 0.003°
• Cell volume: 711.69 ± 0.14 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0614
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1263
• Weighted residual factors for all reflections included in the refinement: 0.1498
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes