Information card for entry 2227877

Structure parameters

• Chemical name: 2-Fluoro-4-(methoxycarbonyl)benzoic acid
• Formula: C9 H7 F O4
• Calculated formula: C9 H7 F O4
• SMILES: Fc1c(ccc(c1)C(=O)OC)C(=O)O
• Title of publication: 2-Fluoro-4-(methoxycarbonyl)benzoic acid
• Authors of publication: Wagner, Carl E.; Groy, Thomas L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: o2340
• a: 7.536 ± 0.007 Å
• b: 7.591 ± 0.007 Å
• c: 8.523 ± 0.008 Å
• α: 99.48 ± 0.014°
• β: 108.748 ± 0.013°
• γ: 99.24 ± 0.014°
• Cell volume: 443.3 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0935
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.1623
• Weighted residual factors for all reflections included in the refinement: 0.1897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes