Information card for entry 4516688

Structure parameters

• Formula: C66 H68 N4 Pd2 S4
• Calculated formula: C66 H68 N4 Pd2 S4
• SMILES: C1(N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)=[Pd]1(Sc2ccccc2)[S](c2ccccc2)[Pd](=C2N(C=CN2c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)(Sc2ccccc2)[S]1c1ccccc1
• Title of publication: Pd-NHC Catalytic System for the Efficient Atom-Economic Synthesis of Vinyl Sulfides from Tertiary, Secondary, or Primary Thiols
• Authors of publication: Degtyareva, Evgeniya S.; Burykina, Julia V.; Fakhrutdinov, Artem N.; Gordeev, Evgeniy G.; Khrustalev, Victor N.; Ananikov, Valentine P.
• Journal of publication: ACS Catalysis
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 12
• Pages of publication: 7208
• a: 15.6832 ± 0.0007 Å
• b: 11.3541 ± 0.0005 Å
• c: 16.787 ± 0.0007 Å
• α: 90°
• β: 92.189 ± 0.001°
• γ: 90°
• Cell volume: 2987.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0479
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0759
• Weighted residual factors for all reflections included in the refinement: 0.0818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No