Information card for entry 2005898

Structure parameters

• Formula: C10 H7 F3 O2
• Calculated formula: C10 H7 F3 O2
• SMILES: OC(=O)/C(=C/c1ccccc1)C(F)(F)F
• Title of publication: (<i>Z</i>)-3-Phenyl-2-(trifluoromethyl)prop-2-enoic Acid: a Hydrogen-Bonded Dimer
• Authors of publication: Swenson, D. C.; Lu, H.; Burton, D. J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 1
• Pages of publication: 111 - 113
• a: 9.4512 ± 0.0007 Å
• b: 9.8717 ± 0.0006 Å
• c: 21.145 ± 0.002 Å
• α: 90°
• β: 90.693 ± 0.009°
• γ: 90°
• Cell volume: 1972.7 ± 0.3 ų
• Cell temperature: 291 K
• Ambient diffraction temperature: 291 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
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.082
• Goodness-of-fit parameter for significantly intense reflections: 1.175
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No