Information card for entry 7108262

Structure parameters

• Formula: C7 H3 F3 O2
• Calculated formula: C7 H3 F3 O2
• SMILES: Fc1cc(cc(F)c1F)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: 6.5824 ± 0.0009 Å
• b: 8.3582 ± 0.0011 Å
• c: 12.7456 ± 0.0017 Å
• α: 105.719 ± 0.007°
• β: 91.945 ± 0.007°
• γ: 98.065 ± 0.007°
• Cell volume: 666.42 ± 0.16 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No