Information card for entry 4082179

Structure parameters

• Common name: MesNHC-Pd
• Formula: C22 H25 Cl2 N3 O Pd S
• Calculated formula: C22 H25 Cl2 N3 O Pd S
• SMILES: [Pd](Cl)(Cl)(=C1N(C=CN1c1c(cc(cc1C)C)C)CS(c1ccc(cc1)C)=O)[N]#CC
• Title of publication: Palladium-Catalyzed Acetoxylation of Arenes by Novel Sulfinyl N-Heterocyclic Carbene Ligand Complexes
• Authors of publication: Tato, Francisco; Garc\?ía-Dom\?ínguez, Andrés; Cárdenas, Diego J.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 24
• Pages of publication: 7487
• a: 7.9755 ± 0.0006 Å
• b: 12.7425 ± 0.0008 Å
• c: 24.261 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2465.6 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0477
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No