Information card for entry 4513910

Structure parameters

• Formula: C4 H12 Cl2 O2 Pd S2
• Calculated formula: C4 H12 Cl2 O2 Pd S2
• SMILES: [S](C)(C)(=O)[Pd](Cl)([S](C)(C)=O)Cl
• Title of publication: Palladium-Catalyzed Allylic Amidation with N-Heterocycles via sp3C‒H Oxidation
• Authors of publication: Vemula, Sandeep R.; Kumar, Dinesh; Cook, Gregory R.
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 8
• Pages of publication: 5295
• a: 6.266 ± 0.0004 Å
• b: 9.3515 ± 0.0005 Å
• c: 9.3563 ± 0.0005 Å
• α: 90°
• β: 108.635 ± 0.002°
• γ: 90°
• Cell volume: 519.5 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.01 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: 0.0335
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No