Information card for entry 2229137

Structure parameters

• Chemical name: 2,4,6-Trifluorobenzoic acid
• Formula: C7 H3 F3 O2
• Calculated formula: C7 H3 F3 O2
• SMILES: Fc1c(C(=O)O)c(F)cc(F)c1
• Title of publication: 2,4,6-Trifluorobenzoic acid
• Authors of publication: Betz, Richard; Gerber, Thomas
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o539
• a: 7.2769 ± 0.0003 Å
• b: 13.7998 ± 0.0006 Å
• c: 7.3097 ± 0.0003 Å
• α: 90°
• β: 115.041 ± 0.002°
• γ: 90°
• Cell volume: 665.04 ± 0.05 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: 0.0459
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes