Information card for entry 2204544

Structure parameters

• Common name: 3-fluoro-tolic acid
• Chemical name: 3-fluoro-4-methylbenzoic acid
• Formula: C8 H7 F O2
• Calculated formula: C8 H7 F O2
• SMILES: Fc1cc(ccc1C)C(=O)O
• Title of publication: 3-Fluoro-4-methylbenzoic acid
• Authors of publication: Batsanov, Andrei S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 11
• Pages of publication: o1948 - o1949
• a: 3.8132 ± 0.0005 Å
• b: 6.0226 ± 0.0008 Å
• c: 30.378 ± 0.004 Å
• α: 90°
• β: 92.5 ± 0.02°
• γ: 90°
• Cell volume: 696.98 ± 0.16 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1533
• Weighted residual factors for all reflections included in the refinement: 0.1571
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes