Information card for entry 4064008

Structure parameters

• Formula: C39 H46.5 Cl N3.5 O P Pd Pt
• Calculated formula: C39 H46.5 Cl N3.5 O P Pd Pt
• SMILES: [Pd]12(C(=C(C)c3ccccc3[C@@H](C)[N]2(C)C)[P@]2([Pt]3(c4c(c5c(cc4)cccc5)[C@@H](C)[N]3(C)C)[O]=C([C@@H]12)C)c1ccccc1)Cl.CC#N.CC#N
• 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: 9.9179 ± 0.0004 Å
• b: 11.8461 ± 0.0006 Å
• c: 18.4656 ± 0.001 Å
• α: 76.381 ± 0.003°
• β: 81.483 ± 0.003°
• γ: 65.363 ± 0.002°
• Cell volume: 1913.49 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No