Information card for entry 4064014

Structure parameters

• Formula: C36 H49 Cl2 N2 O3.5 P Pd2
• Calculated formula: C36 H49 Cl2 N2 O3.5 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.O.O.O.O
• 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: 23.9174 ± 0.0017 Å
• b: 14.883 ± 0.0011 Å
• c: 11.7442 ± 0.0009 Å
• α: 90°
• β: 116.069 ± 0.004°
• γ: 90°
• Cell volume: 3755.2 ± 0.5 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 7
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1377
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.1461
• Weighted residual factors for all reflections included in the refinement: 0.202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No