Information card for entry 2200574

Structure parameters

• Chemical name: Pentafluorophenyl 3-chloro-3-phenylpropanoate
• Formula: C15 H8 Cl F5 O2
• Calculated formula: C15 H8 Cl F5 O2
• SMILES: C(=O)(CC(c1ccccc1)Cl)Oc1c(c(c(c(c1F)F)F)F)F
• Title of publication: Pentafluorophenyl 3-chloro-3-phenylpropanoate
• Authors of publication: Chan, Bun; Tan, Eng W.; Blackman, Allan G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 8
• Pages of publication: o725 - o726
• a: 15.208 ± 0.005 Å
• b: 8.131 ± 0.005 Å
• c: 12.302 ± 0.005 Å
• α: 90°
• β: 111.554 ± 0.005°
• γ: 90°
• Cell volume: 1414.8 ± 1.1 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 5
• 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: 0.043
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes