Information card for entry 4112415

Structure parameters

• Formula: C20 H31 Cl F6 N3 Pd Sb
• Calculated formula: C20 H31 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]1ccccc1.[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: 10.3598 ± 0.0002 Å
• b: 22.2422 ± 0.0003 Å
• c: 10.8117 ± 0.0002 Å
• α: 90°
• β: 104.302 ± 0.001°
• γ: 90°
• Cell volume: 2414.07 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0709
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.0864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.664
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No