Information card for entry 2238733

Structure parameters

• Chemical name: 2-[4-(Trifluoromethyl)phenylsulfanyl]benzoic acid
• Formula: C14 H9 F3 O2 S
• Calculated formula: C14 H9 F3 O2 S
• SMILES: OC(=O)c1ccccc1Sc1ccc(cc1)C(F)(F)F
• Title of publication: 2-[4-(Trifluoromethyl)phenylsulfanyl]benzoic acid
• Authors of publication: Yamuna, Thammarse S.; Jasinski, Jerry P.; Anderson, Brian J.; Yathirajan, H.S.; Kaur, Manpreet
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 11
• Pages of publication: o1704
• a: 7.3071 ± 0.0005 Å
• b: 8.079 ± 0.0007 Å
• c: 11.3878 ± 0.0011 Å
• α: 82.678 ± 0.008°
• β: 83.642 ± 0.007°
• γ: 72.309 ± 0.007°
• Cell volume: 633.41 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0622
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1449
• Weighted residual factors for all reflections included in the refinement: 0.1554
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No