Information card for entry 2012027

Structure parameters

• Chemical name: 1-Methyl-4-nitraminopyridinium nitrate
• Formula: C6 H8 N4 O5
• Calculated formula: C6 H8 N4 O5
• SMILES: [n+]1(ccc(cc1)NN(=O)=O)C.N(=O)(=O)[O-]
• Title of publication: 1-Methyl-4-nitraminopyridinium nitrate and 4-nitraminopyridinium methanesulfonate
• Authors of publication: Zaleski, Jacek; Daszkiewicz, Zdzisław; Kyzioł, Janusz B.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 6
• Pages of publication: 754 - 757
• a: 7.108 ± 0.001 Å
• b: 17.598 ± 0.004 Å
• c: 7.246 ± 0.001 Å
• α: 90°
• β: 90.33 ± 0.03°
• γ: 90°
• Cell volume: 906.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.075
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for all reflections included in the refinement: 0.141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes