Information card for entry 2311092

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: Twinning in 5-fluorosalicylic acid: description of a new polymorph.
• Authors of publication: Lutz, Martin; Vliem, Jara F.; Rodenburg, Hendrik P.
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2018
• Journal volume: 74
• Journal issue: Pt 1
• Pages of publication: 1 - 6
• a: 23.1729 ± 0.0014 Å
• b: 3.6802 ± 0.0003 Å
• c: 15.6312 ± 0.0008 Å
• α: 90°
• β: 109.728 ± 0.006°
• γ: 90°
• Cell volume: 1254.8 ± 0.15 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0631
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes