Information card for entry 4134140

Structure parameters

• Common name: Pd(PCy3)(SO2C5H3N)2
• Formula: C29 H43 Cl2 N2 O4 P Pd S2
• Calculated formula: C29 H43 Cl2 N2 O4 P Pd 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: 10.0029 ± 0.0002 Å
• b: 29.0336 ± 0.0008 Å
• c: 11.5546 ± 0.0003 Å
• α: 90°
• β: 97.295 ± 0.002°
• γ: 90°
• Cell volume: 3328.53 ± 0.14 ų
• Cell temperature: 169.98 ± 0.1 K
• Ambient diffraction temperature: 169.98 ± 0.1 K
• Number of distinct elements: 8
• 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: 0.0326
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0535
• Weighted residual factors for all reflections included in the refinement: 0.0559
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No