Information card for entry 4134139

Structure parameters

• Common name: Pd(PCy3)2(OAc)(SO2C6H4Me)
• Formula: C45 H76 O4 P2 Pd S
• Calculated formula: C45 H76 O4 P2 Pd S
• SMILES: [Pd](S(=O)(=O)c1ccc(cc1)C)([P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)([P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)OC(=O)C
• 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: 10.2937 ± 0.0003 Å
• b: 13.7632 ± 0.0003 Å
• c: 17.3117 ± 0.0004 Å
• α: 87.089 ± 0.002°
• β: 73.891 ± 0.002°
• γ: 76.606 ± 0.002°
• Cell volume: 2291.99 ± 0.1 ų
• Cell temperature: 169.97 ± 0.18 K
• Ambient diffraction temperature: 169.97 ± 0.18 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0304
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0622
• Weighted residual factors for all reflections included in the refinement: 0.0642
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No