Information card for entry 2241502

Structure parameters

• Chemical name: (<i>E</i>)-4,4,4-Trifluoro-3-phenylbut-2-enoic acid
• Formula: C10 H7 F3 O2
• Calculated formula: C10 H7 F3 O2
• SMILES: FC(F)(F)/C(=C/C(=O)O)c1ccccc1
• Title of publication: Crystal structure of (<i>E</i>)-4,4,4-trifluoro-3-phenylbut-2-enoic acid
• Authors of publication: Barkov, Alexey
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 12
• Pages of publication: o1090
• a: 11.4093 ± 0.0009 Å
• b: 5.7749 ± 0.0004 Å
• c: 14.7469 ± 0.0008 Å
• α: 90°
• β: 96.3 ± 0.006°
• γ: 90°
• Cell volume: 965.77 ± 0.11 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0843
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1325
• Weighted residual factors for all reflections included in the refinement: 0.1705
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes