Information card for entry 4330936

Structure parameters

• Formula: C8 H12 F6 O6 Pd S2
• Calculated formula: C8 H12 F6 O6 Pd S2
• SMILES: [Pd]([S](=O)(C)C)(OC(=O)C(F)(F)F)(OC(=O)C(F)(F)F)[O]=S(C)C
• Title of publication: Characterization of DMSO Coordination to Palladium(II) in Solution and Insights into the Aerobic Oxidation Catalyst, Pd(DMSO)2(TFA)2
• Authors of publication: Tianning Diao; Paul White; Ilia Guzei; Shannon S. Stahl
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 11898 - 11909
• a: 12.4209 ± 0.0007 Å
• b: 7.6174 ± 0.0006 Å
• c: 17.6595 ± 0.0012 Å
• α: 90°
• β: 99.822 ± 0.005°
• γ: 90°
• Cell volume: 1646.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0219
• Residual factor for significantly intense reflections: 0.0218
• Weighted residual factors for significantly intense reflections: 0.0599
• Weighted residual factors for all reflections included in the refinement: 0.06
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No