Information card for entry 4112416

Structure parameters

• Formula: C29 H41 Cl F6 N3 Pd Sb
• Calculated formula: C29 H41 Cl F6 N3 Pd Sb
• SMILES: [Pd]1(Cl)([N]23CCCC[C@@H]2[C@@H]2C[N]41CCCC[C@H]4[C@H](C3)C2)[n]1ccccc1c1c(cc(cc1C)C)C.[Sb](F)(F)(F)(F)(F)[F-]
• Title of publication: An Experimentally Derived Model for Stereoselectivity in the Aerobic Oxidative Kinetic Resolution of Secondary Alcohols by (Sparteine)PdCl2
• Authors of publication: Raissa M. Trend; Brian M. Stoltz
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 4482 - 4483
• a: 12.3773 ± 0.0002 Å
• b: 13.1425 ± 0.0002 Å
• c: 18.706 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3042.88 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0489
• Weighted residual factors for all reflections included in the refinement: 0.0507
• Goodness-of-fit parameter for all reflections included in the refinement: 1.165
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No