Information card for entry 2237144

Structure parameters

• Chemical name: 3-Chloro-2,4,5-trifluorobenzoic acid
• Formula: C7 H2 Cl F3 O2
• Calculated formula: C7 H2 Cl F3 O2
• SMILES: Clc1c(F)c(cc(c1F)F)C(=O)O
• Title of publication: 3-Chloro-2,4,5-trifluorobenzoic acid
• Authors of publication: Quan, Jing; Sun, Hong-Shun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 1
• Pages of publication: o30
• a: 4.476 ± 0.0009 Å
• b: 13.654 ± 0.003 Å
• c: 12.4 ± 0.003 Å
• α: 90°
• β: 97.16 ± 0.03°
• γ: 90°
• Cell volume: 751.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1162
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.1317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes