Information card for entry 4111558

Structure parameters

• Formula: C52 H70 O4 P2 Pd
• Calculated formula: C52 H70 O4 P2 Pd
• SMILES: [Pd]([P](C1CCCCC1)(c1c(c2c(OC)cccc2OC)cccc1)C1CCCCC1)[P](c1c(c2c(OC)cccc2OC)cccc1)(C1CCCCC1)C1CCCCC1
• 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: 12.2288 ± 0.0011 Å
• b: 13.9949 ± 0.0013 Å
• c: 15.4425 ± 0.0014 Å
• α: 96.77 ± 0.002°
• β: 94.38 ± 0.002°
• γ: 113.116 ± 0.002°
• Cell volume: 2391.8 ± 0.4 ų
• Cell temperature: 194 ± 2 K
• Ambient diffraction temperature: 194 ± 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: 0.0501
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0764
• Weighted residual factors for all reflections included in the refinement: 0.0818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No