Information card for entry 1507249

Structure parameters

• Formula: C84 H106 Cl4 N4 Pd2
• Calculated formula: C84 H106 Cl4 N4 Pd2
• SMILES: [Pd]1([Cl][Pd]([Cl]1)(Cl)=C1N([C@@H]([C@H](N1c1c(c(cc(c1C)C)C)C)c1ccccc1)c1ccccc1)c1c(c(cc(c1C)C)C)C)(Cl)=C1N([C@@H]([C@H](N1c1c(c(cc(c1C)C)C)C)c1ccccc1)c1ccccc1)c1c(c(cc(c1C)C)C)C.CCCCCCCCCCCCCC
• Title of publication: Palladium catalysts for aerobic oxidative kinetic resolution of secondary alcohols based on mechanistic insight.
• Authors of publication: Jensen, David R.; Sigman, Matthew S.
• Journal of publication: Organic letters
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 1
• Pages of publication: 63 - 65
• a: 21.5844 ± 0.0004 Å
• b: 21.5844 ± 0.0004 Å
• c: 17.3692 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8092.1 ± 0.2 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.0781
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.1283
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No