Information card for entry 4134142

Structure parameters

• Common name: [(4-F-C6H4)Pd(PCy3)(SO2C6H4CF3)]2
• Formula: C62 H82 F8 O4 P2 Pd2 S2
• Calculated formula: C62 H82 F8 O4 P2 Pd2 S2
• 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: 13.5764 ± 0.001 Å
• b: 24.6 ± 0.002 Å
• c: 9.5037 ± 0.0006 Å
• α: 90°
• β: 100.444 ± 0.007°
• γ: 90°
• Cell volume: 3121.5 ± 0.4 ų
• Cell temperature: 150 ± 0.19 K
• Ambient diffraction temperature: 150 ± 0.19 K
• Number of distinct elements: 7
• 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: 0.0669
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.1464
• Weighted residual factors for all reflections included in the refinement: 0.1502
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No