Information card for entry 4515732

Structure parameters

• Formula: C33 H41 Cl2 N Ru S
• Calculated formula: C33 H41 Cl2 N Ru S
• SMILES: [Ru]1(Cl)(Cl)([S](c2ccccc2)c2c(cccc2)C=1)=C1N(c2c(C(C)C)cccc2C(C)C)C(CC1(C)C)(C)C
• Title of publication: Synthesis and Catalytic Properties of Sulfur-Chelated Ruthenium Benzylidenes Bearing a Cyclic (Alkyl)(amino)carbene Ligand
• Authors of publication: Rozenberg, Illya; Eivgi, Or; Frenklah, Alexander; Butilkov, Danielle; Kozuch, Sebastian; Goldberg, Israel; Lemcoff, N. Gabriel
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 9
• Pages of publication: 8182
• a: 10.0186 ± 0.0003 Å
• b: 10.0186 ± 0.0003 Å
• c: 30.9734 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3108.87 ± 0.17 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.0314
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0571
• Weighted residual factors for all reflections included in the refinement: 0.0583
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No