Information card for entry 4111479

Structure parameters

• Formula: C30.5 H49 Cl1.5 F6 N2 O11 Pd S2
• Calculated formula: C30.5 H49 Cl1.5 F6 N2 O11 Pd S2
• Title of publication: Discovery of and Mechanistic Insight into a Ligand-Modulated Palladium-Catalyzed Wacker Oxidation of Styrenes Using TBHP
• Authors of publication: Candace N. Cornell; Matthew S. Sigman
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 2796 - 2797
• a: 13.0714 ± 0.0002 Å
• b: 19.7126 ± 0.0005 Å
• c: 17.3751 ± 0.0004 Å
• α: 90°
• β: 95.9628 ± 0.0012°
• γ: 90°
• Cell volume: 4452.84 ± 0.17 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0764
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1587
• Weighted residual factors for all reflections included in the refinement: 0.1697
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No