Information card for entry 4111811

Structure parameters

• Formula: C17 H17 D12 F3 O8 Pd S3
• Calculated formula: C17 H29 F3 O8 Pd S3
• SMILES: [Pd]([S](=O)(C)C)([S](=O)(C)C)(OC(=O)C(F)(F)F)c1c(OC)cc(OC)c(OC)c1.S(=O)(C)C
• Title of publication: On the Mechanism of the Palladium(II)-Catalyzed Decarboxylative Olefination of Arene Carboxylic Acids. Crystallographic Characterization of Non-Phosphine Palladium(II) Intermediates and Observation of Their Stepwise Transformation in Heck-like Processes
• Authors of publication: Daisuke Tanaka; Stuart P. Romeril; Andrew G. Myers
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 10323 - 10333
• a: 8.5349 ± 0.0016 Å
• b: 12.272 ± 0.002 Å
• c: 12.397 ± 0.002 Å
• α: 77.006 ± 0.004°
• β: 84.234 ± 0.004°
• γ: 75.749 ± 0.004°
• Cell volume: 1224.9 ± 0.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0682
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0664
• Weighted residual factors for all reflections included in the refinement: 0.0724
• Goodness-of-fit parameter for all reflections included in the refinement: 0.93
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No