Information card for entry 4026013

Structure parameters

• Formula: C14 H9 F5 O2
• Calculated formula: C14 H9 F5 O2
• SMILES: c1(c(c(c(c(c1c1c(cc(cc1)OC)OC)F)F)F)F)F
• Title of publication: Pd/PR3-Catalyzed Cross-Coupling of Aromatic Carboxylic Acids with Electron-Deficient Polyfluoroarenes via Combination of Decarboxylation with sp2 C-H Cleavage
• Authors of publication: Huaiqing Zhao; Ye Wei; Jing Xu; Jian Kan; Weiping Su; Maochun Hong
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 882 - 893
• a: 8.205 ± 0.004 Å
• b: 7.938 ± 0.004 Å
• c: 19.842 ± 0.009 Å
• α: 90°
• β: 92.846 ± 0.006°
• γ: 90°
• Cell volume: 1290.7 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1074
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1368
• Weighted residual factors for all reflections included in the refinement: 0.1632
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No