Information card for entry 2207040

Structure parameters

• Chemical name: 4-Fluoro-3-phenoxybenzoic acid
• Formula: C13 H9 F O3
• Calculated formula: C13 H9 F O3
• SMILES: O=C(O)c1ccc(F)c(Oc2ccccc2)c1
• Title of publication: 4-Fluoro-3-phenoxybenzoic acid
• Authors of publication: Chopra, Deepak; Mohan, T. P.; Sreedhar, K. S.; Guru Row, T. N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: o3228 - o3229
• a: 16.659 ± 0.003 Å
• b: 5.1494 ± 0.0009 Å
• c: 13.916 ± 0.002 Å
• α: 90°
• β: 113.821 ± 0.003°
• γ: 90°
• Cell volume: 1092.1 ± 0.3 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 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: 0.0776
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.1541
• Weighted residual factors for all reflections included in the refinement: 0.1594
• Goodness-of-fit parameter for all reflections included in the refinement: 1.245
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes