Information card for entry 2204510

Structure parameters

• Common name: Diaminopyrimidinium sulfate monohydrate
• Chemical name: Bis(2,4-diamino-6-oxopyrimidinium) sulfate monohydrate
• Formula: C8 H16 N8 O7 S
• Calculated formula: C8 H16 N8 O7 S
• SMILES: O=c1[nH]c(N)[nH+]c(c1)N.O=c1[nH]c(N)[nH+]c(c1)N.S(=O)(=O)([O-])[O-].O
• Title of publication: Bis(2,4-diamino-6-oxopyrimidinium) sulfate monohydrate
• Authors of publication: Packianathan Thomas Muthiah; Madhukar Hemamalini; Gabriele Bocelli; Andrea Cantoni
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 11
• Pages of publication: o2038 - o2040
• a: 15.014 ± 0.003 Å
• b: 6.568 ± 0.002 Å
• c: 15.33 ± 0.003 Å
• α: 90°
• β: 106.69 ± 0.02°
• γ: 90°
• Cell volume: 1448 ± 0.6 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0848
• Residual factor for significantly intense reflections: 0.0754
• Weighted residual factors for significantly intense reflections: 0.242
• Weighted residual factors for all reflections included in the refinement: 0.2508
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes