Information card for entry 2239630

Structure parameters

• Chemical name: Bis(2-amino-4-methyl-6-oxo-3,6-dihydropyrimidin-1-ium) sulfate monohydrate
• Formula: C10 H18 N6 O7 S
• Calculated formula: C10 H18 N6 O7 S
• SMILES: S(=O)(=O)([O-])[O-].c1(N)[nH]c(=O)cc(C)[nH+]1.c1(N)[nH]c(=O)cc(C)[nH+]1.O
• Title of publication: Bis(2-amino-4-methyl-6-oxo-3,6-dihydropyrimidin-1-ium) sulfate monohydrate
• Authors of publication: Soudani, Sarra; Wenger, Emmanuel; Jelsch, Christian; Ben Nasr, Cherif
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 7
• Pages of publication: o747 - o748
• a: 6.797 ± 0.005 Å
• b: 10.339 ± 0.006 Å
• c: 12.11 ± 0.007 Å
• α: 113.48 ± 0.005°
• β: 91.009 ± 0.007°
• γ: 98.906 ± 0.005°
• Cell volume: 768.2 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.092
• Residual factor for significantly intense reflections: 0.0806
• Weighted residual factors for significantly intense reflections: 0.1276
• Weighted residual factors for all reflections included in the refinement: 0.1313
• Goodness-of-fit parameter for all reflections included in the refinement: 1.354
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes