Information card for entry 2228165

Structure parameters

• Chemical name: 2,2,2-Trifluoroethyl 4-methylbenzenesulfonate
• Formula: C9 H9 F3 O3 S
• Calculated formula: C9 H9 F3 O3 S
• SMILES: S(=O)(=O)(OCC(F)(F)F)c1ccc(C)cc1
• Title of publication: 2,2,2-Trifluoroethyl 4-methylbenzenesulfonate
• Authors of publication: Xia, Song; Shi, Ya-Bin; He, Fei-Fei; Wang, Hai-Bo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o2779
• a: 8.376 ± 0.0017 Å
• b: 11.827 ± 0.002 Å
• c: 11.145 ± 0.002 Å
• α: 90°
• β: 94.54 ± 0.03°
• γ: 90°
• Cell volume: 1100.6 ± 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: 0.0852
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.156
• Weighted residual factors for all reflections included in the refinement: 0.1719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes