Information card for entry 1546633

Structure parameters

• Chemical name: 3,5-Bis(trifluoromethyl)phenyl 4-methylbenzenesulfonate
• Formula: C15 H10 F6 O3 S
• Calculated formula: C15 H10 F6 O3 S
• SMILES: S(=O)(=O)(Oc1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ccc(cc1)C
• Title of publication: 3,5-Bis(trifluoromethyl)phenyl 4-methylbenzenesulfonate
• Authors of publication: Olszowy, Aleksandra; Siodłak, Dawid; Zarychta, Bartosz
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 7
• Pages of publication: x170981
• a: 8.2805 ± 0.0003 Å
• b: 8.6053 ± 0.0003 Å
• c: 12.2396 ± 0.0004 Å
• α: 103.519 ± 0.003°
• β: 99.935 ± 0.003°
• γ: 105.188 ± 0.003°
• Cell volume: 792.56 ± 0.05 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0361
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes