Information card for entry 4131424

Structure parameters

• Formula: C19 H32 F3 P Pd
• Calculated formula: C19 H32 F3 P Pd
• SMILES: [Pd]([P](C(C)(C)C)(C(C)(C)C)C(C)(C)C)(C(F)(F)F)c1ccccc1
• Title of publication: Stoichiometric and Catalytic Aryl-Perfluoroalkyl Coupling at Tri-tert-butylphosphine Palladium(II) Complexes.
• Authors of publication: Ferguson, Devin M.; Bour, James R.; Canty, Allan J.; Kampf, Jeff W.; Sanford, Melanie S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 34
• Pages of publication: 11662 - 11665
• a: 9.9756 ± 0.0001 Å
• b: 15.5846 ± 0.0002 Å
• c: 13.3924 ± 0.0002 Å
• α: 90°
• β: 101.861 ± 0.001°
• γ: 90°
• Cell volume: 2037.61 ± 0.05 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 5
• 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: 0.0387
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No