Information card for entry 4109453

Structure parameters

• Formula: C30 H32 D6 I N O2 P2 Pd
• Calculated formula: C30 H38 I N O2 P2 Pd
• SMILES: [Pd]1(I)([P]2(c3c([P]41[C@@H](CC[C@H]4C)C)cccc3)[C@@H](CC[C@H]2C)C)c1ccc(N(=O)=O)cc1.c1ccccc1
• 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: 14.0576 ± 0.0015 Å
• b: 14.3539 ± 0.0015 Å
• c: 15.6358 ± 0.0016 Å
• α: 90°
• β: 92.163 ± 0.002°
• γ: 90°
• Cell volume: 3152.8 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0375
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0901
• Goodness-of-fit parameter for all reflections included in the refinement: 0.946
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No