Information card for entry 4028230

Structure parameters

• Formula: C44 H80 Br2 P2 Pd2
• Calculated formula: C44 H80 Br2 P2 Pd2
• SMILES: C(C(C)(C)C)[P]([Pd]1([Br][Pd]([Br]1)(c1c(cccc1)C)[P](CC(C)(C)C)(CC(C)(C)C)CC(C)(C)C)c1c(cccc1)C)(CC(C)(C)C)CC(C)(C)C
• Title of publication: Trineopentylphosphine: A Conformationally Flexible Ligand for the Coupling of Sterically Demanding Substrates in the Buchwald-Hartwig Amination and Suzuki-Miyaura Reaction
• Authors of publication: Steven M. Raders; Jane N. Moore; Jacquelynn K. Parks; Ashley D. Miller; Thomas M. Leißing; Steven P. Kelley; Robin D. Rogers; Kevin H. Shaughnessy
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 4649 - 4664
• a: 13.689 ± 0.009 Å
• b: 9.441 ± 0.007 Å
• c: 18.734 ± 0.013 Å
• α: 90°
• β: 91.63 ± 0.02°
• γ: 90°
• Cell volume: 2420 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1515
• Residual factor for significantly intense reflections: 0.1236
• Weighted residual factors for significantly intense reflections: 0.3138
• Weighted residual factors for all reflections included in the refinement: 0.3379
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No