Information card for entry 2216552

Structure parameters

• Chemical name: 2-Carboxy-5-(trifluoromethyl)phenyl acetate
• Formula: C10 H7 F3 O4
• Calculated formula: C10 H7 F3 O4
• SMILES: CC(=O)Oc1cc(ccc1C(=O)O)C(F)(F)F
• Title of publication: 2-Carboxy-5-(trifluoromethyl)phenyl acetate
• Authors of publication: Zhang, Ren; Wang, Dan; Ma, Chunmei; Li, Zhenjiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4609 - o4609
• a: 14.558 ± 0.003 Å
• b: 5.752 ± 0.0012 Å
• c: 26.243 ± 0.005 Å
• α: 90°
• β: 102.56 ± 0.03°
• γ: 90°
• Cell volume: 2144.9 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1603
• Residual factor for significantly intense reflections: 0.0704
• Weighted residual factors for significantly intense reflections: 0.1596
• Weighted residual factors for all reflections included in the refinement: 0.2057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes