Information card for entry 4109459

Structure parameters

• Formula: C49 H76 F3 O5 P3 Pd S
• Calculated formula: C49 H76 F3 O5 P3 Pd S
• SMILES: [Pd]1([P]2([C@H](C)CC[C@H]2C)c2ccccc2[P]21[C@H](C)CC[C@H]2C)([P@H](C)c1c(cc(cc1C(C)C)C(C)C)C(C)C)c1ccccc1.S(=O)(=O)([O-])C(F)(F)F.O1CCCC1.O1CCCC1
• Title of publication: Palladium-Catalyzed Asymmetric Phosphination. Scope, Mechanism, and Origin of Enantioselectivity
• Authors of publication: Natalia F. Blank; Jillian R. Moncarz; Tim J. Brunker; Corina Scriban; Brian J. Anderson; Omar Amir; David S. Glueck; Lev N. Zakharov; James A. Golen; Christopher D. Incarvito; Arnold L. Rheingold
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 6847 - 6858
• a: 12.332 ± 0.004 Å
• b: 17.224 ± 0.005 Å
• c: 13.244 ± 0.004 Å
• α: 90°
• β: 114.109 ± 0.004°
• γ: 90°
• Cell volume: 2567.7 ± 1.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0686
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No