Information card for entry 4134145

Structure parameters

• Common name: (4-F-C6H4)Pd(PCy3)(SO2C6H3NtBu)
• Formula: C68 H100 Cl6 F2 N2 O4 P2 Pd2 S2
• Calculated formula: C68 H100 Cl6 F2 N2 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: 12.1932 ± 0.0007 Å
• b: 13.162 ± 0.0007 Å
• c: 13.4651 ± 0.0008 Å
• α: 64.568 ± 0.005°
• β: 86.354 ± 0.005°
• γ: 77.968 ± 0.005°
• Cell volume: 1907.9 ± 0.2 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 0.1 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1187
• Weighted residual factors for all reflections included in the refinement: 0.1324
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No