Information card for entry 2230418

Structure parameters

• Chemical name: 2-Aminopyrimidin-1-ium 4-methylbenzenesulfonate
• Formula: C11 H13 N3 O3 S
• Calculated formula: C11 H13 N3 O3 S
• Title of publication: 2-Aminopyrimidin-1-ium 4-methylbenzenesulfonate
• Authors of publication: Tabatabaee, Masoumeh; Noozari, Najmeh
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1457
• a: 6.2567 ± 0.0003 Å
• b: 13.3756 ± 0.0006 Å
• c: 15.2512 ± 0.0007 Å
• α: 90°
• β: 101.335 ± 0.001°
• γ: 90°
• Cell volume: 1251.43 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes