Information card for entry 4108710

Structure parameters

• Formula: C15 H26 Cl2 N2 Pd
• Calculated formula: C15 H26 Cl2 N2 Pd
• SMILES: [Pd]1(Cl)(Cl)[N]23CCCC[C@@H]2[C@@H]2C[N]41CCCC[C@@H]4[C@H](C3)C2
• Title of publication: Structural Features and Reactivity of (Sparteine)PdCl2: A Model for Selectivity in the Oxidative Kinetic Resolution of Secondary Alcohols
• Authors of publication: Raissa M. Trend; Brian M. Stoltz
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 15957 - 15966
• a: 9.2815 ± 0.0003 Å
• b: 11.4873 ± 0.0004 Å
• c: 15.1073 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1610.73 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0452
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0525
• Weighted residual factors for all reflections included in the refinement: 0.0542
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No