Information card for entry 2212670

Structure parameters

• Chemical name: 2-Anilino-4,6-dimethylpyrimidinium p-toluenesulfonate
• Formula: C19 H21 N3 O3 S
• Calculated formula: C19 H21 N3 O3 S
• SMILES: S(=O)(=O)([O-])c1ccc(C)cc1.[nH+]1c(C)cc(nc1Nc1ccccc1)C
• Title of publication: 2-Anilino-4,6-dimethylpyrimidinium <i>p</i>-toluenesulfonate
• Authors of publication: Jia-Cheng Li; Yu-Hong Feng; Qiang Lin; De-La Zhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1162 - o1163
• a: 8.0092 ± 0.0011 Å
• b: 9.7882 ± 0.0013 Å
• c: 24.937 ± 0.003 Å
• α: 90°
• β: 106.069 ± 0.004°
• γ: 90°
• Cell volume: 1878.6 ± 0.4 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: 0.0565
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1182
• Weighted residual factors for all reflections included in the refinement: 0.1261
• 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