Information card for entry 4081479

Structure parameters

• Formula: C35 H45 B2 Cl8 N3 O Ru S2
• Calculated formula: C35 H42 B2 Cl8 N3 O Ru S2
• SMILES: [Ru]12([S]3CC[O]2CC[S]1[B]3(Cl)Cl)([N]#CC)(=Cc1ccccc1)=C1N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.[Cl-][B](Cl)(Cl)Cl.ClCCl
• 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: 11.8055 ± 0.0002 Å
• b: 21.9531 ± 0.0003 Å
• c: 17.1265 ± 0.0002 Å
• α: 90°
• β: 96.03 ± 0.001°
• γ: 90°
• Cell volume: 4414.07 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• 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: 0.0528
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No