Information card for entry 4081477

Structure parameters

• Formula: C35 H43 N2 O Ru S2
• Calculated formula: C34 H43 N3 O Ru S2
• SMILES: [Ru]12(SCC[O]2CCS1)(=Cc1ccccc1)=C1N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.N#CC
• Title of publication: A Tridentate-Dithiolate Ruthenium Alkylidene Complex: An Olefin Metathesis Catalyst Activated by BCl3
• Authors of publication: McKinty, Adam M.; Lund, Clinton; Stephan, Douglas W.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 17
• Pages of publication: 4730
• a: 14.183 ± 0.0006 Å
• b: 10.3197 ± 0.0004 Å
• c: 22.6405 ± 0.0011 Å
• α: 90°
• β: 101.407 ± 0.002°
• γ: 90°
• Cell volume: 3248.3 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0532
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0749
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No