Information card for entry 2238620

Structure parameters

• Common name: 2,3,4,5,6-Pentafluoro-<i>trans</i>-cinnamic acid
• Chemical name: (<i>E</i>)-3-(2,3,4,5,6-Pentafluorophenyl)prop-2-enoic acid
• Formula: C9 H3 F5 O2
• Calculated formula: C9 H3 F5 O2
• SMILES: OC(=O)/C=C/c1c(F)c(F)c(c(c1F)F)F
• Title of publication: 2,3,4,5,6-Pentafluoro-<i>trans</i>-cinnamic acid
• Authors of publication: Navarrete, Angélica; Somanathan, Ratnasamy; Aguirre, Gerardo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 10
• Pages of publication: o1519
• a: 4.3198 ± 0.0009 Å
• b: 7.4921 ± 0.0017 Å
• c: 13.225 ± 0.003 Å
• α: 93.612 ± 0.012°
• β: 93.912 ± 0.012°
• γ: 103.769 ± 0.012°
• Cell volume: 413.36 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0397
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.1041
• Goodness-of-fit parameter for all reflections included in the refinement: 0.702
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No