Information card for entry 4134141

Structure parameters

• Common name: [(4-F-C6H4)Pd(PCy3)(SO2C6H4Me)]2
• Formula: C62 H88 F2 O4 P2 Pd2 S2
• Calculated formula: C62 H88 F2 O4 P2 Pd2 S2
• SMILES: C1(CCCCC1)[P](C1CCCCC1)(C1CCCCC1)[Pd]1([S](O[Pd]([P](C2CCCCC2)(C2CCCCC2)C2CCCCC2)([S](O1)(=O)c1ccc(cc1)C)c1ccc(F)cc1)(=O)c1ccc(cc1)C)c1ccc(F)cc1
• 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: 13.3684 ± 0.0004 Å
• b: 24.2919 ± 0.0006 Å
• c: 9.5064 ± 0.0002 Å
• α: 90°
• β: 99.501 ± 0.002°
• γ: 90°
• Cell volume: 3044.8 ± 0.14 ų
• Cell temperature: 169.99 ± 0.1 K
• Ambient diffraction temperature: 169.99 ± 0.1 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: 0.0541
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0769
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.163
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No