Information card for entry 2229648

Structure parameters

• Common name: 2-(Trifluoromethyl)benzoic acid
• Chemical name: 2-(Trifluoromethyl)benzoic acid
• Formula: C8 H5 F3 O2
• Calculated formula: C8 H5 F3 O2
• SMILES: FC(F)(F)c1c(C(=O)O)cccc1
• Title of publication: 2-(Trifluoromethyl)benzoic acid
• Authors of publication: Betz, Richard; Gerber, Thomas
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o907
• a: 4.8816 ± 0.0003 Å
• b: 20.6948 ± 0.0014 Å
• c: 7.9697 ± 0.0005 Å
• α: 90°
• β: 109.544 ± 0.004°
• γ: 90°
• Cell volume: 758.74 ± 0.09 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.06
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes