Information card for entry 4025697

Structure parameters

• Formula: C16 H34 Cl P Pd
• Calculated formula: C16 H34 Cl P Pd
• SMILES: [Pd]12(Cl)([P](CC(C)(C)C)(C(C)(C)C)C(C)(C)C)[CH2]=[CH]1C2
• 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: 8.9219 ± 0.0005 Å
• b: 13.8729 ± 0.0008 Å
• c: 15.1814 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1879.04 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0307
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for significantly intense reflections: 0.0434
• Weighted residual factors for all reflections included in the refinement: 0.0449
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No