Information card for entry 4134148

Structure parameters

• Formula: C30 H40 F4 N O2 P Pd S
• Calculated formula: C30 H40 F4 N O2 P Pd S
• SMILES: [Pd]1([P](C2CCCCC2)(C2CCCCC2)C2CCCCC2)(OS(=O)c2[n]1cc(cc2)C(F)(F)F)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: 10.5859 ± 0.0001 Å
• b: 20.2148 ± 0.0002 Å
• c: 28.1308 ± 0.0003 Å
• α: 90°
• β: 95.53 ± 0.001°
• γ: 90°
• Cell volume: 5991.75 ± 0.1 ų
• Cell temperature: 150 ± 0.13 K
• Ambient diffraction temperature: 150 ± 0.13 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: 0.0315
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0663
• Weighted residual factors for all reflections included in the refinement: 0.0687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No