Information card for entry 4118399

Structure parameters

• Formula: C110 H103 F6 O24 P3 Pd3 S3
• Calculated formula: C110 H103 F6 O24 P3 Pd3 S3
• SMILES: [Pd]12([O]=C(C)O[C@@H]1CC(=O)C)[P@](c1ccccc1S(=O)(=O)O2)(c1ccccc1)c1ccccc1c1c(cccc1OC)OC.c1(ccccc1)C(F)(F)F.[Pd]12([O]=C(C)O[C@H]1CC(=O)C)[P@@](c1ccccc1S(=O)(=O)O2)(c1ccccc1)c1ccccc1c1c(cccc1OC)OC.c1(ccccc1)C(F)(F)F
• Title of publication: P-Chiral Phosphine-Sulfonate/Palladium-Catalyzed Asymmetric Copolymerization of Vinyl Acetate with Carbon Monoxide
• Authors of publication: Akifumi Nakamura; Takeharu Kageyama; Hiroki Goto; Brad P. Carrow; Shingo Ito; Kyoko Nozaki
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 12366 - 12369
• a: 11.915 ± 0.003 Å
• b: 21.699 ± 0.005 Å
• c: 22.52 ± 0.006 Å
• α: 114.526 ± 0.004°
• β: 98.007 ± 0.0015°
• γ: 94.549 ± 0.003°
• Cell volume: 5184 ± 2 ų
• Cell temperature: 93.15 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0748
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.13
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No