Information card for entry 2216120

Structure parameters

• Common name: bis(creatininium) sulfate
• Chemical name: bis(creatininium) sulfate
• Formula: C8 H16 N6 O6 S
• Calculated formula: C8 H16 N6 O6 S
• SMILES: CN1CC(=O)[NH+]=C1N.CN1CC(=O)[NH+]=C1N.S(=O)(=O)([O-])[O-]
• Title of publication: Chain and ring motifs in bis(creatininium) sulfate
• Authors of publication: S. Asath Bahadur; M. Rajalakshmi; Shunmuganarayanan Athimoolam; R. Sayee Kannan; V. Ramakrishnan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4195 - o4195
• a: 12.469 ± 0.006 Å
• b: 7.56 ± 0.003 Å
• c: 14.382 ± 0.009 Å
• α: 90°
• β: 97.347 ± 0.011°
• γ: 90°
• Cell volume: 1344.6 ± 1.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0366
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.0854
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes