Information card for entry 7108260

Structure parameters

• Formula: C7 H3 F3 O2
• Calculated formula: C7 H3 F3 O2
• SMILES: Fc1c(cc(F)c(F)c1)C(=O)O
• Title of publication: Structural landscape of benzoic acid: using experimental crystal structures of fluorobenzoic acids as a probe
• Authors of publication: Ritesh Dubey; Mysore S. Pavan; Gautam R. Desiraju
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 9020
• a: 7.1042 ± 0.0007 Å
• b: 7.1852 ± 0.0007 Å
• c: 12.8037 ± 0.0013 Å
• α: 90°
• β: 102.453 ± 0.007°
• γ: 90°
• Cell volume: 638.19 ± 0.11 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.043
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No