Information card for entry 4112414

Structure parameters

• Formula: C17 H28 Cl8 N2 Pd
• Calculated formula: C17 H28 Cl8 N2 Pd
• SMILES: [Pd]1(Cl)(Cl)[N]23CCCC[C@H]2[C@H]2C[C@H]([C@@H]4[N]1(CCCC4)C2)C3.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• 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: 10.5805 ± 0.0007 Å
• b: 12.4401 ± 0.0008 Å
• c: 18.6906 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2460.1 ± 0.3 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 5
• 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: 0.0436
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0526
• Weighted residual factors for all reflections included in the refinement: 0.0538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.367
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No