Information card for entry 4515733

Structure parameters

• Formula: C28 H36 Cl2 F3 N Ru S
• Calculated formula: C28 H36 Cl2 F3 N Ru S
• SMILES: [Ru]1(Cl)(Cl)([S](c2c(C=1)cccc2)C(F)(F)F)=C1N(C(C)(C)CC1(C)C)c1c(C(C)C)cccc1C(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: 16.3382 ± 0.0007 Å
• b: 16.5805 ± 0.0007 Å
• c: 10.4655 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2835.1 ± 0.2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0235
• Residual factor for significantly intense reflections: 0.0201
• Weighted residual factors for significantly intense reflections: 0.0423
• Weighted residual factors for all reflections included in the refinement: 0.0438
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No