Information card for entry 2012028

Structure parameters

• Chemical name: 4-Nitraminopyridinium methanesulphonate
• Formula: C6 H9 N3 O5 S
• Calculated formula: C6 H9 N3 O5 S
• SMILES: S(=O)(=O)([O-])C.[nH+]1ccc(cc1)NN(=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: 11.824 ± 0.002 Å
• b: 8.138 ± 0.002 Å
• c: 20.125 ± 0.004 Å
• α: 90°
• β: 97.36 ± 0.03°
• γ: 90°
• Cell volume: 1920.5 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes