Information card for entry 4064016

Structure parameters

• Formula: C39 H47 Cl2 N2 O P Pd2
• Calculated formula: C39 H47 Cl2 N2 O P Pd2
• SMILES: O=C(C)C.[Pd]12(c3c(c4c(cc3)cccc4)[C@@H](C)[N]1(C)C)[Cl][Pd]1(C(=C(C)c3c([C@H](C)[N]1(C)C)cccc3)[P@]2(C#CC)c1ccccc1)Cl
• 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: 12.4755 ± 0.0005 Å
• b: 16.164 ± 0.0006 Å
• c: 19.06 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3843.5 ± 0.3 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: 0.0413
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No