Information card for entry 2232360

Structure parameters

• Chemical name: 3-Carboxy-2-(2-cyclopropylamino-4-methylpyridinium-3-ylamino)pyridinium dinitrate dihydrate
• Formula: C15 H22 N6 O10
• Calculated formula: C15 H22 N6 O10
• SMILES: N(c1[nH+]cccc1C(=O)O)c1c(NC2CC2)[nH+]ccc1C.N(=O)(=O)[O-].N(=O)(=O)[O-].O.O
• Title of publication: 3-Carboxy-2-(2-cyclopropylamino-4-methylpyridinium-3-ylamino)pyridinium dinitrate dihydrate
• Authors of publication: Dong, Qiong; Jin, Shouwen; Tong, Kai; He, Haidong; Yu, YuanQi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o2864
• a: 7.4463 ± 0.0006 Å
• b: 15.0032 ± 0.0014 Å
• c: 35.975 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4019.1 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1293
• Residual factor for significantly intense reflections: 0.084
• Weighted residual factors for significantly intense reflections: 0.2638
• Weighted residual factors for all reflections included in the refinement: 0.2947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes