Information card for entry 4066214

Structure parameters

• Formula: C39 H45 Cl N2 O4 P2 Pd
• Calculated formula: C39 H45 Cl N2 O4 P2 Pd
• SMILES: [Pd]12([P](CC)([C@H](C)C[P]1(c1ccccc1)c1ccccc1)c1ccccc1)[N]([C@@H](c1c2ccc2ccccc12)C)(C)C.Cl(=O)(=O)(=O)[O-].N#CC
• Title of publication: Asymmetric Synthesis of New Diphosphines and Pyridylphosphines via a Kinetic Resolution Process Promoted and Controlled by a Chiral Palladacycle
• Authors of publication: Chen, Shuli; Ng, Joseph Kok-Peng; Pullarkat, Sumod A.; Liu, Fengli; Li, Yongxin; Leung, Pak-Hing
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 15
• Pages of publication: 3374
• a: 10.5512 ± 0.001 Å
• b: 15.4223 ± 0.0016 Å
• c: 23.297 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3791 ± 0.6 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.065
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No