Information card for entry 2204218

Structure parameters

• Chemical name: 5-Fluorosalicylic Acid
• Formula: C7 H5 F O3
• Calculated formula: C7 H5 F O3
• SMILES: Fc1ccc(O)c(c1)C(=O)O
• Title of publication: 5-Fluorosalicylic acid
• Authors of publication: Choudhury, A. R; Guru Row, T. N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 9
• Pages of publication: o1595 - o1597
• a: 3.8184 ± 0.0008 Å
• b: 21.219 ± 0.004 Å
• c: 8.2107 ± 0.0017 Å
• α: 90°
• β: 101.172 ± 0.004°
• γ: 90°
• Cell volume: 652.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes