Information card for entry 2218685

Structure parameters

• Chemical name: Trimesic acid dimethyl sulfoxide solvate
• Formula: C11 H12 O7 S
• Calculated formula: C11 H12 O7 S
• SMILES: OC(=O)c1cc(cc(c1)C(=O)O)C(=O)O.CS(=O)C
• Title of publication: Trimesic acid dimethyl sulfoxide solvate: space group revision
• Authors of publication: Bernès, Sylvain; Hernández, Guadalupe; Portillo, Roberto; Gutiérrez, René
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 7
• Pages of publication: o1366
• a: 8.7444 ± 0.0007 Å
• b: 6.8365 ± 0.0007 Å
• c: 10.7113 ± 0.0008 Å
• α: 90°
• β: 96.195 ± 0.005°
• γ: 90°
• Cell volume: 636.59 ± 0.1 ų
• Cell temperature: 298 ± 1 K
• Ambient diffraction temperature: 298 ± 1 K
• Cell measurement pressure: 101 ± 2 kPa
• Number of distinct elements: 4
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0411
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.1079
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes