Information card for entry 4104708

Structure parameters

• Formula: C68 H67 Br2 Cl2 D10 N2 O4.5 P2 Pd2
• Calculated formula: C68 Br2 Cl2 D77 N2 O4.5 P2 Pd2
• Title of publication: Structure-Based Rationale for Selectivity in the Asymmetric Allylic Alkylation of Cycloalkenyl Esters Employing the Trost 'Standard Ligand' (TSL): Isolation, Analysis and Alkylation of the Monomeric form of the Cationic η3-Cyclohexenyl Complex [(η3-c-C6H9)Pd(TSL)]+
• Authors of publication: Craig P. Butts; Emane Filali; Guy C. Lloyd-Jones; Per-Ola Norrby; David A. Sale; York Schramm
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 9945 - 9957
• a: 21.123 ± 0.003 Å
• b: 11.8915 ± 0.0017 Å
• c: 14.321 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3597.2 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 9
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0242
• Residual factor for significantly intense reflections: 0.0237
• Weighted residual factors for significantly intense reflections: 0.0636
• Weighted residual factors for all reflections included in the refinement: 0.0639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No