Information card for entry 2005312

Structure parameters

• Formula: C8 H16 N8 O5 S
• Calculated formula: C8 H16 N8 O5 S
• SMILES: [nH+]1c(nc(cc1)N)N.S(=O)(=O)([O-])[O-].[nH+]1c(nc(cc1)N)N.O
• Title of publication: Bis(2,4-diaminopyrimidinium) Sulfate Monohydrate, 2C~4~H~7~N~4~^+^.SO~4~^2{-^}.H~2~O
• Authors of publication: Gomes, A. C.; Biswas, G.; Pain (Biswas), S.; Ghosh, S.; Ghosh, D.; Iitaka, Y.; Banerjee, A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 8
• Pages of publication: 2020 - 2022
• a: 20.992 ± 0.002 Å
• b: 6.948 ± 0.001 Å
• c: 10.083 ± 0.001 Å
• α: 90°
• β: 102.15 ± 0.01°
• γ: 90°
• Cell volume: 1437.7 ± 0.3 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/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0568
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for all reflections: 0.1631
• Weighted residual factors for significantly intense reflections: 0.1514
• Goodness-of-fit parameter for all reflections: 1.087
• Goodness-of-fit parameter for significantly intense reflections: 1.096
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No