Information card for entry 4082180

Structure parameters

• Common name: tBuPd
• Formula: C34 H48 Cl4 N4 O6 Pd2 S2
• Calculated formula: C34 H48 Cl4 N4 O6 Pd2 S2
• SMILES: C1(N(C=CN1C(C)(C)C)CS(c1ccc(cc1)C)=O)=[Pd]1(Cl)[Cl][Pd](=C2N(C=CN2C(C)(C)C)CS(c2ccc(cc2)C)=O)([Cl]1)Cl.O=C(O)C.O=C(O)C
• 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: 19.4303 ± 0.0003 Å
• b: 11.82 ± 0.0002 Å
• c: 19.4801 ± 0.0003 Å
• α: 90°
• β: 100.165 ± 0.001°
• γ: 90°
• Cell volume: 4403.7 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1304
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No