Information card for entry 2221917

Structure parameters

• Common name: 2,6-bis(trifluoromethyl)benzoic acid
• Chemical name: 2,6-Bis(trifluoromethyl)benzoic acid
• Formula: C9 H4 F6 O2
• Calculated formula: C9 H4 F6 O2
• SMILES: OC(=O)c1c(cccc1C(F)(F)F)C(F)(F)F
• Title of publication: 2,6-Bis(trifluoromethyl)benzoic acid
• Authors of publication: Tobin, John M.; Masuda, Jason D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: o1217
• a: 10.873 ± 0.002 Å
• b: 15.755 ± 0.003 Å
• c: 11.561 ± 0.002 Å
• α: 90°
• β: 94.961 ± 0.002°
• γ: 90°
• Cell volume: 1973 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0456
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes