Information card for entry 4105761

Structure parameters

• Formula: C24 H43 O2 P Pd
• Calculated formula: C24 H43 O2 P Pd
• SMILES: [Pd]1([P](C(C)(C)C)(C(C)(C)C)C(C)(C)C)([O]=C(O1)C(C)(C)C)c1c(cccc1)C
• Title of publication: Assessment of the Intermediacy of Arylpalladium Carboxylate Complexes in the Direct Arylation of Benzene: Evidence for C-H Bond Cleavage by "Ligandless" Species
• Authors of publication: Yichen Tan; John F. Hartwig
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 3308 - 3311
• a: 10.9975 ± 0.0008 Å
• b: 12.0887 ± 0.0009 Å
• c: 21.6801 ± 0.0014 Å
• α: 94.415 ± 0.004°
• β: 94.031 ± 0.004°
• γ: 116.913 ± 0.004°
• Cell volume: 2544.5 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0726
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1571
• Weighted residual factors for all reflections included in the refinement: 0.1778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No