Information card for entry 4064013

Structure parameters

• Formula: C39 H47 Cl2 N2 O P Pd2
• Calculated formula: C39 H47 Cl2 N2 O P Pd2
• SMILES: [Pd]12([Cl][Pd]3(C(=C(C)c4c([C@@H](C)[N]3(C)C)cccc4)[P@@]1(C#CC)c1ccccc1)Cl)c1c(c3c(cc1)cccc3)[C@@H](C)[N]2(C)C.CC(=O)C
• Title of publication: Asymmetric Synthesis of P-Stereogenic Homo- and Heterobimetallic Complexes via Selective Monoinsertion of Dialkynylphosphine into the Pd−C Bond of a Palladacycle
• Authors of publication: Chen, Shuli; Pullarkat, Sumod A.; Li, Yongxin; Leung, Pak-Hing
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 6
• Pages of publication: 1530
• a: 12.3412 ± 0.0004 Å
• b: 15.0175 ± 0.0005 Å
• c: 19.9738 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3701.8 ± 0.2 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.0372
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0668
• Weighted residual factors for all reflections included in the refinement: 0.0691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No