Information card for entry 2207803

Structure parameters

• Chemical name: Pentafluorophenyl 3-phenylprop-2-enoate
• Formula: C15 H7 F5 O2
• Calculated formula: C15 H7 F5 O2
• SMILES: O=C(Oc1c(F)c(c(F)c(c1F)F)F)/C=C/c1ccccc1
• Title of publication: Pentafluorophenyl 3-phenylprop-2-enoate
• Authors of publication: Andrade, L.C.R.; Paixão, J. A.; de Almeida, M.J.M.; Tavares da Silva, E. J.; Fernandes Roleira, F. M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: o193 - o194
• a: 7.261 ± 0.005 Å
• b: 15.1156 ± 0.0017 Å
• c: 12.3823 ± 0.0015 Å
• α: 90°
• β: 101.01 ± 0.02°
• γ: 90°
• Cell volume: 1334 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.1717
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes