Information card for entry 4107075

Structure parameters

• Formula: C33 H32 F6 N2 O2 Pd
• Calculated formula: C33 H32 F6 N2 O2 Pd
• SMILES: [Pd]12(OC(=O)C(F)(F)F)([n]3c(c4[n]1ccc(c4)C(C)(C)C)cc(cc3)C(C)(C)C)(C(F)(F)F)c1ccccc1c1ccccc21
• 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: 14.9697 ± 0.0005 Å
• b: 13.7277 ± 0.0004 Å
• c: 16.5604 ± 0.0012 Å
• α: 90°
• β: 112.163 ± 0.008°
• γ: 90°
• Cell volume: 3151.7 ± 0.3 ų
• Cell temperature: 95 ± 2 K
• Ambient diffraction temperature: 95 ± 2 K
• Number of distinct elements: 6
• 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: 0.0984
• Residual factor for significantly intense reflections: 0.0729
• Weighted residual factors for significantly intense reflections: 0.1909
• Weighted residual factors for all reflections included in the refinement: 0.2483
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No