Information card for entry 2224351

Structure parameters

• Chemical name: 2-Amino-3-methylpyridinium 2-amino-5-methylpyridinium sulfate monohydrate
• Formula: C12 H20 N4 O5 S
• Calculated formula: C12 H20 N4 O5 S
• SMILES: S(=O)(=O)([O-])[O-].O.[nH+]1c(N)ccc(c1)C.[nH+]1c(N)c(ccc1)C
• Title of publication: 2-Amino-3-methylpyridinium 2-amino-5-methylpyridinium sulfate monohydrate
• Authors of publication: Gong, Jiang; Chen, Gang; Ni, Shi-Feng; Zhang, Yong-Yao; Wang, Hai-Bin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o3183
• a: 8.4071 ± 0.0007 Å
• b: 20.7654 ± 0.0017 Å
• c: 9.3369 ± 0.0008 Å
• α: 90°
• β: 103.983 ± 0.001°
• γ: 90°
• Cell volume: 1581.7 ± 0.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1254
• Weighted residual factors for all reflections included in the refinement: 0.1294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes