Information card for entry 4101984

Structure parameters

• Formula: C28 H32 Cl2 F8 N2 O3 Pd S
• Calculated formula: C28 H32 Cl2 F8 N2 O3 Pd S
• SMILES: S(=O)(=O)(O[Pd]1(F)([n]2c(c3[n]1ccc(c3)C(C)(C)C)cc(cc2)C(C)(C)C)(c1ccc(F)cc1)C(F)(F)F)C(F)(F)F.ClCCCl
• Title of publication: Aryl-CF3 Bond-Forming Reductive Elimination from Palladium(IV)
• Authors of publication: Nicholas D. Ball; Jeff W. Kampf; Melanie S. Sanford
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 2878 - 2879
• a: 20.401 ± 0.003 Å
• b: 12.8736 ± 0.0018 Å
• c: 24.692 ± 0.003 Å
• α: 90°
• β: 96.779 ± 0.002°
• γ: 90°
• Cell volume: 6439.6 ± 1.5 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0921
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.159
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No