Information card for entry 4107076

Structure parameters

• Formula: C45 H46 Cl3 F3 N2 Pd
• Calculated formula: C45 H46 Cl3 F3 N2 Pd
• SMILES: [Pd]12(Cl)([n]3ccc(cc3c3[n]1ccc(c3)C(C)(C)C)C(C)(C)C)(c1ccc(cc1c1cc(ccc21)C)C)C(F)(F)F.Clc1ccccc1.Clc1ccccc1
• Title of publication: C-H Bond Activation at Palladium(IV) Centers
• Authors of publication: Joy M. Racowski; Nicholas D. Ball; Melanie S. Sanford
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 18022 - 18025
• a: 14.863 ± 0.0003 Å
• b: 13.6599 ± 0.0003 Å
• c: 20.9345 ± 0.0015 Å
• α: 90°
• β: 103.885 ± 0.007°
• γ: 90°
• Cell volume: 4126.1 ± 0.3 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 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: 0.0406
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No