Information card for entry 7208272

Structure parameters

• Common name: 6-fluorosalicylic acid
• Chemical name: 6-fluoro-2-hydroxobenzoic acid
• Formula: C7 H5 F O3
• Calculated formula: C7 H5 F O3
• SMILES: c1(c(cccc1F)O)C(=O)O
• Title of publication: Surprisingly complex supramolecular behaviour in the crystal structures of a family of mono-substituted salicylic acids
• Authors of publication: Montis, Riccardo; Hursthouse, Michael B.
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 16
• Pages of publication: 5242
• a: 5.3146 ± 0.0002 Å
• b: 5.2118 ± 0.0002 Å
• c: 22.5378 ± 0.001 Å
• α: 90°
• β: 91.907 ± 0.003°
• γ: 90°
• Cell volume: 623.92 ± 0.04 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0581
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1213
• Weighted residual factors for all reflections included in the refinement: 0.1276
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No