Information card for entry 4027734

Structure parameters

• Formula: C38 H30 Cl F3 P2 Pd
• Calculated formula: C38 H30 Cl F3 P2 Pd
• SMILES: [Pd](C(F)=C(F)F)(Cl)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Preparation of Trifluorostyrenes via Palladium-Catalyzed Coupling of Arylboronic Acids with Chloro- and Bromotrifluoroethylene
• Authors of publication: Chunfa Xu; Sheng Chen; Long Lu; Qilong Shen
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 10314 - 10320
• a: 12.1581 ± 0.0007 Å
• b: 22.4909 ± 0.0012 Å
• c: 13.1025 ± 0.0007 Å
• α: 90°
• β: 110.339 ± 0.001°
• γ: 90°
• Cell volume: 3359.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0414
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No