Information card for entry 4109318

Structure parameters

• Formula: C46 H38 Cl Co N2 O2 Pd
• Calculated formula: C46 H38 Cl Co N2 O10.31 Pd
• Title of publication: Kinetic and Computational Analysis of the Palladium(II)-Catalyzed Asymmetric Allylic Trichloroacetimidate Rearrangement: Development of a Model for Enantioselectivity
• Authors of publication: Mary P. Watson; Larry E. Overman; Robert G. Bergman
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 5031 - 5044
• a: 17.872 ± 0.002 Å
• b: 17.872 ± 0.002 Å
• c: 33.61 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10735 ± 2 ų
• Cell temperature: 273.2 K
• Number of distinct elements: 7
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.1095
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for all reflections: 0.0637
• Weighted residual factors for all reflections included in the refinement: 0.0544
• Goodness-of-fit parameter for all reflections included in the refinement: 1.752
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No