Information card for entry 4105578

Structure parameters

• Formula: C40 H46 F6 O8 Pd2 S2
• Calculated formula: C40 H46 F6 O8 Pd2 S2
• SMILES: [Pd]12(OS(=O)(C(F)(F)F)=[O][Pd]3([O]=C(C45CC6CC(C4)CC(C5)C6)c4c3cc(c(c4)C)C)OS(=O)(=[O]2)C(F)(F)F)[O]=C(c2cc(c(cc12)C)C)C12CC3CC(C1)CC(C2)C3
• Title of publication: Palladium-Catalyzed Intermolecular directed C-H Amidation of Aromatic Ketones
• Authors of publication: Bin Xiao; Tian-Jun Gong; Jun Xu; Zhao-Jing Liu; Lei Liu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 1466 - 1474
• a: 11.0057 ± 0.0002 Å
• b: 15.2127 ± 0.0003 Å
• c: 24.8627 ± 0.0003 Å
• α: 90°
• β: 98.133 ± 0.001°
• γ: 90°
• Cell volume: 4120.81 ± 0.12 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0553
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0537
• Weighted residual factors for all reflections included in the refinement: 0.0559
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No