Information card for entry 4104520

Structure parameters

• Formula: C40 H68 Br2 P2 Pd2
• Calculated formula: C40 H68 Br2 P2 Pd2
• SMILES: [Pd]1([Br][Pd]([Br]1)([P](C1CCCCC1)(C(C)(C)C)C(C)(C)C)c1ccccc1)([P](C1CCCCC1)(C(C)(C)C)C(C)(C)C)c1ccccc1
• Title of publication: Effect of Ligand Steric Properties and Halide Identity on the Mechanism for Oxidative Addition of Haloarenes to Trialkylphosphine Pd(0) Complexes
• Authors of publication: Fabiola Barrios-Landeros; Brad P. Carrow; John F. Hartwig
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 8141 - 8154
• a: 14.549 ± 0.003 Å
• b: 14.689 ± 0.003 Å
• c: 20.017 ± 0.004 Å
• α: 90°
• β: 97.19 ± 0.03°
• γ: 90°
• Cell volume: 4244.2 ± 1.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.1119
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0677
• Weighted residual factors for all reflections included in the refinement: 0.0827
• Goodness-of-fit parameter for all reflections included in the refinement: 0.914
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No