Information card for entry 7201775

Structure parameters

• Formula: C10 H7 F3 O2
• Calculated formula: C10 H7 F3 O2
• Title of publication: Trans-4-(trifluoromethyl) cinnamic acid: Structural characterisation and crystallographic investigation into the temperature induced phase transition
• Authors of publication: Howard, Judith A. K.; Sparkes, Hazel A.
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 5
• Pages of publication: 502
• a: 27.558 ± 0.011 Å
• b: 7.783 ± 0.004 Å
• c: 16.868 ± 0.006 Å
• α: 95.689 ± 0.014°
• β: 94.632 ± 0.019°
• γ: 94.56 ± 0.02°
• Cell volume: 3574 ± 3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1145
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1466
• Weighted residual factors for all reflections included in the refinement: 0.1749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No