Information card for entry 7108254

Structure parameters

• Common name: 2,4-difluorobenzoic acid
• Chemical name: 2,4-difluorobenzoic acid
• Formula: C7 H3 F2 O2
• Calculated formula: C7 H3 F2 O2
• 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: 3.6912 ± 0.0002 Å
• b: 6.4038 ± 0.0003 Å
• c: 26.3062 ± 0.0015 Å
• α: 90°
• β: 92.908 ± 0.005°
• γ: 90°
• Cell volume: 621.02 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0502
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.184
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No