Information card for entry 4134146

Structure parameters

• Common name: (4-F-C6H4)Pd(PCy3)2(SO2C6H4Me)
• Formula: C47.95 H75.95 Br0.15 F O1.7 P2 Pd S0.85
• Calculated formula: C47.95 H75.95 Br0.15 F O1.7 P2 Pd S0.85
• Title of publication: Mechanistic Studies of the Palladium-Catalyzed Desulfinative Cross-Coupling of Aryl Bromides and (Hetero)Aryl Sulfinate Salts.
• Authors of publication: de Gombert, Antoine; McKay, Alasdair I.; Davis, Christopher J.; Wheelhouse, Katherine M.; Willis, Michael C.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 7
• Pages of publication: 3564 - 3576
• a: 9.7818 ± 0.0003 Å
• b: 13.9735 ± 0.0004 Å
• c: 33.9579 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4641.6 ± 0.2 ų
• Cell temperature: 169.98 ± 0.1 K
• Ambient diffraction temperature: 169.98 ± 0.1 K
• Number of distinct elements: 8
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No