Information card for entry 2312312

Structure parameters

• Chemical name: 2,4,6-Triaminopyrimidinediium sulfate monohydrate
• Formula: C4 H11 N5 O5 S
• Calculated formula: C4 H11 N5 O5 S
• SMILES: S(=O)(=O)([O-])[O-].O.[nH+]1c([nH+]c(N)cc1N)N
• Title of publication: Supramolecular interactions in some organic hydrated 2,4,6-triaminopyrimidinium carboxylate and sulfate salts.
• Authors of publication: Sangavi, Marimuthu; Kumaraguru, Narayanasamy; McMillen, Colin D.; Butcher, Ray J.
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2023
• Journal volume: 79
• Journal issue: 10
• a: 9.0198 ± 0.0005 Å
• b: 10.1953 ± 0.0005 Å
• c: 9.8987 ± 0.0005 Å
• α: 90°
• β: 103.305 ± 0.002°
• γ: 90°
• Cell volume: 885.85 ± 0.08 ų
• Cell temperature: 102 ± 2 K
• Ambient diffraction temperature: 102 ± 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: 0.083
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes