Information card for entry 4118397

Structure parameters

• Formula: C17 H20 Cl3 O3 P S
• Calculated formula: C17 H20 Cl3 O3 P S
• SMILES: S(=O)(=O)([O-])c1ccccc1[PH+](C(C)(C)C)c1ccccc1.ClC(Cl)Cl
• 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: 23.697 ± 0.01 Å
• b: 16.49 ± 0.006 Å
• c: 11.23 ± 0.005 Å
• α: 90 ± 0.0015°
• β: 111.69 ± 0.0019°
• γ: 90 ± 0.0015°
• Cell volume: 4078 ± 3 ų
• Cell temperature: 103.15 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0646
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No