Information card for entry 4107808

Structure parameters

• Formula: C34 H26 Cl2 O2 P2 Pd
• Calculated formula: C34 H26 Cl2 O2 P2 Pd
• SMILES: [Pd]1(Cl)(Cl)[P]2(Oc3ccc4ccccc4c3c3c(O2)ccc2ccccc32)CC[P]1(c1ccccc1)c1ccccc1
• Title of publication: Bidentates versus Monodentates in Asymmetric Hydrogenation Catalysis: Synergic Effects on Rate and Allosteric Effects on Enantioselectivity
• Authors of publication: David W. Norman; Charles A. Carraz; David J. Hyett; Paul G. Pringle; Joseph B. Sweeney; A. Guy Orpen; Hirrahataya Phetmung; Richard L. Wingad
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 6840 - 6847
• a: 8.6428 ± 0.0019 Å
• b: 14.3923 ± 0.0023 Å
• c: 14.5761 ± 0.0019 Å
• α: 69.525 ± 0.013°
• β: 85.969 ± 0.015°
• γ: 80.834 ± 0.016°
• Cell volume: 1676.7 ± 0.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0666
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.0805
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No