Information card for entry 2234964

Structure parameters

• Chemical name: 2-Methylsulfonyl-4-(trifluoromethyl)benzoic acid
• Formula: C9 H7 F3 O4 S
• Calculated formula: C9 H7 F3 O4 S
• SMILES: c1(c(cc(cc1)C(F)(F)F)S(=O)(=O)C)C(=O)O
• Title of publication: 2-Methylsulfonyl-4-(trifluoromethyl)benzoic acid
• Authors of publication: Yao, Lin-Shan; We, Bo; Gao, Jin-Sheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1856
• a: 5.0804 ± 0.001 Å
• b: 17.345 ± 0.004 Å
• c: 11.576 ± 0.002 Å
• α: 90°
• β: 95.41 ± 0.03°
• γ: 90°
• Cell volume: 1015.5 ± 0.4 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: 0.0517
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes