Information card for entry 2020644

Structure parameters

• Chemical name: Bis(2-amino-4-methyl-3-nitropyridinium) sulfate
• Formula: C12 H16 N6 O8 S
• Calculated formula: C12 H16 N6 O8 S
• SMILES: c1(c(c(cc[nH+]1)C)N(=O)=O)N.S(=O)(=O)([O-])[O-].c1(c(c(cc[nH+]1)C)N(=O)=O)N
• Title of publication: Synthesis and characterization of four organic‒inorganic salts: sulfates of 2-aminopyridinium derivatives
• Authors of publication: Bednarchuk, Tamara J.; Kinzhybalo, Vasyl; Pietraszko, Adam
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 11
• Pages of publication: 882 - 889
• a: 10.557 ± 0.004 Å
• b: 13.632 ± 0.004 Å
• c: 12.211 ± 0.004 Å
• α: 90°
• β: 97.12 ± 0.03°
• γ: 90°
• Cell volume: 1743.8 ± 1 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0522
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes