Information card for entry 4023359

Structure parameters

• Formula: C35 H66 Cl N5 P2 Pd
• Calculated formula: C35 H66 Cl N5 P2 Pd
• SMILES: [Pd]12([CH](c3ccccc3)=[CH]1C2)(Cl)[P](C(C)(C)C)(C(C)(C)C)N=P12N(CCN(CCN1CC(C)C)CCN2CC(C)C)CC(C)C
• Title of publication: (t-Bu)~2~PN=P(i-BuNCH~2~CH~2~)~3~N: New Efficient Ligand for Palladium-Catalyzed C-N Couplings of Aryl and Heteroaryl Bromides and Chlorides and for Vinyl Bromides at Room Temperature
• Authors of publication: Ch. Venkat Reddy; Jesudoss V. Kingston; John G. Verkade
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 3047 - 3062
• a: 11.358 ± 0.004 Å
• b: 15.848 ± 0.006 Å
• c: 21.507 ± 0.008 Å
• α: 90°
• β: 94.435 ± 0.007°
• γ: 90°
• Cell volume: 3860 ± 3 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 6
• 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: 0.0852
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.1111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No