Information card for entry 2225419

Structure parameters

• Chemical name: Benzene-1,3,5-triyl tris(methanesulfonate)
• Formula: C9 H12 O9 S3
• Calculated formula: C9 H12 O9 S3
• SMILES: S(=O)(=O)(Oc1cc(OS(=O)(=O)C)cc(OS(=O)(=O)C)c1)C
• Title of publication: Benzene-1,3,5-triyl tris(methanesulfonate)
• Authors of publication: Madrigal, Domingo; Aguirre, Gerardo; Vargas, Berenice
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o739
• a: 8.781 ± 0.0005 Å
• b: 17.0053 ± 0.0009 Å
• c: 9.7746 ± 0.0007 Å
• α: 90°
• β: 100.595 ± 0.005°
• γ: 90°
• Cell volume: 1434.69 ± 0.15 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.1226
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1354
• Weighted residual factors for all reflections included in the refinement: 0.1768
• Goodness-of-fit parameter for all reflections included in the refinement: 0.915
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes