Information card for entry 4130027

Structure parameters

• Common name: Pd-complex
• Chemical name: Pd-complex
• Formula: C15 H22 N2 O4 Pd S2
• Calculated formula: C15 H22 N2 O4 Pd S2
• SMILES: [Pd]1(C)([S](C)C)[n]2c(C(S(=O)(=O)[O-])c3[n]1cccc3)cccc2.CO
• Title of publication: Oxidation of a Monomethylpalladium(II) Complex with O2 in Water: Tuning Reaction Selectivity to Form Ethane, Methanol, or Methylhydroperoxide.
• Authors of publication: Sberegaeva, Anna V.; Zavalij, Peter Y.; Vedernikov, Andrei N.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 4
• Pages of publication: 1446 - 1455
• a: 9.294 ± 0.0008 Å
• b: 11.7682 ± 0.001 Å
• c: 16.3112 ± 0.0014 Å
• α: 90°
• β: 90.1712 ± 0.0012°
• γ: 90°
• Cell volume: 1784 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0189
• Residual factor for significantly intense reflections: 0.0176
• Weighted residual factors for significantly intense reflections: 0.0393
• Weighted residual factors for all reflections included in the refinement: 0.0398
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No