Information card for entry 2230326

Structure parameters

• Chemical name: 2-Chloro-6-fluorobenzoic acid
• Formula: C7 H4 Cl F O2
• Calculated formula: C7 H4 Cl F O2
• SMILES: Clc1c(C(=O)O)c(F)ccc1
• Title of publication: 2-Chloro-6-fluorobenzoic acid
• Authors of publication: Betz, Richard; Gerber, Thomas
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1329
• a: 3.7655 ± 0.0002 Å
• b: 13.966 ± 0.0007 Å
• c: 13.23 ± 0.0007 Å
• α: 90°
• β: 98.034 ± 0.003°
• γ: 90°
• Cell volume: 688.92 ± 0.06 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• 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: 0.0501
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0746
• Weighted residual factors for all reflections included in the refinement: 0.0812
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes