Information card for entry 4111560

Structure parameters

• Formula: C43 H49 O3 P Pd
• Calculated formula: C43 H49 O3 P Pd
• SMILES: [Pd]12([P](c3c([C]42=C(OC)C=CC=C4OC)cccc3)(C2CCCCC2)C2CCCCC2)[CH](C(=O)/C=C/c2ccccc2)=[CH]1c1ccccc1
• Title of publication: Catalysts for Suzuki-Miyaura Coupling Processes: Scope and Studies of the Effect of Ligand Structure
• Authors of publication: Timothy E. Barder; Shawn D. Walker; Joseph R. Martinelli; Stephen L. Buchwald
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 4685 - 4696
• a: 11.4552 ± 0.0015 Å
• b: 11.6697 ± 0.0015 Å
• c: 15.5298 ± 0.0019 Å
• α: 94.058 ± 0.002°
• β: 96.084 ± 0.002°
• γ: 114.705 ± 0.002°
• Cell volume: 1860.1 ± 0.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.033
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0676
• Weighted residual factors for all reflections included in the refinement: 0.0695
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No