Information card for entry 2236553

Structure parameters

• Chemical name: Bis(2-aminopyrimidin-1-ium) sulfate
• Formula: C8 H12 N6 O4 S
• Calculated formula: C8 H12 N6 O4 S
• SMILES: S(=O)(=O)([O-])[O-].c1(N)[nH+]cccn1.c1(N)[nH+]cccn1
• Title of publication: Bis(2-aminopyrimidin-1-ium) sulfate
• Authors of publication: Hu, Hui-Ling; Yeh, Chun-Wei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: o2925
• a: 8.1215 ± 0.0008 Å
• b: 11.4853 ± 0.0012 Å
• c: 13.0407 ± 0.0014 Å
• α: 90°
• β: 97.206 ± 0.002°
• γ: 90°
• Cell volume: 1206.8 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes