Information card for entry 2020646

Structure parameters

• Chemical name: Bis(2-amino-3-methylpyridinium) sulfate monohydrate
• Formula: C12 H20 N4 O5 S
• Calculated formula: C12 H20 N4 O5 S
• SMILES: S(=O)(=O)([O-])[O-].[nH+]1cccc(c1N)C.O.[nH+]1c(N)c(C)ccc1
• 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: 10.909 ± 0.004 Å
• b: 10.7 ± 0.004 Å
• c: 14.267 ± 0.004 Å
• α: 90°
• β: 110.34 ± 0.03°
• γ: 90°
• Cell volume: 1561.5 ± 1 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 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: 0.0782
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.1155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes