Information card for entry 4025698

Structure parameters

• Formula: C29 H63 Cl P2 Pd2
• Calculated formula: C29 H63 Cl P2 Pd2
• SMILES: [Pd]123([Pd]4([Cl]1)([P](CC(C)(C)C)(C(C)(C)C)C(C)(C)C)[CH]3(=[CH2]2)C4)[P](CC(C)(C)C)(C(C)(C)C)C(C)(C)C
• Title of publication: Synthesis and X-ray Structure Determination of Highly Active Pd(II), Pd(I), and Pd(0) Complexes of Di(tert-butyl)neopentylphosphine (DTBNpP) in the Arylation of Amines and Ketones
• Authors of publication: Lensey L. Hill; Jason L. Crowell; Strudwick L. Tutwiler; Nicholas L. Massie; C. Corey Hines; Scott T. Griffin; Robin D. Rogers; Kevin H. Shaughnessy; Gabriela A. Grasa; Carin C. C. Johansson Seechurn; Hongbo Li; Thomas J. Colacot; Joe Chou; Christopher J. Woltermann
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 6477 - 6488
• a: 46.091 ± 0.007 Å
• b: 8.9249 ± 0.0014 Å
• c: 16.729 ± 0.003 Å
• α: 90°
• β: 96.884 ± 0.003°
• γ: 90°
• Cell volume: 6832 ± 1.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.0987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No