Information card for entry 4089157

Structure parameters

• Chemical name: Ru-4o
• Formula: C37 H42 N2 Ru S3
• Calculated formula: C37 H42 N2 Ru S3
• SMILES: [Ru]12([S](c3c(C=2)cccc3)C(C)C)(Sc2ccccc2S1)=C1N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Pentacoordinate Ruthenium(II) Catecholthiolate and Mercaptophenolate Catalysts for Olefin Metathesis: Anionic Ligand Exchange and Ease of Initiation
• Authors of publication: Mikus, Malte S.; Torker, Sebastian; Xu, Chaofan; Li, Bo; Hoveyda, Amir H.
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 22
• Pages of publication: 3878
• a: 30.1503 ± 0.0015 Å
• b: 8.3417 ± 0.0004 Å
• c: 30.1709 ± 0.0014 Å
• α: 90°
• β: 117.872 ± 0.002°
• γ: 90°
• Cell volume: 6707.9 ± 0.6 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: 0.0679
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1754
• Weighted residual factors for all reflections included in the refinement: 0.1826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No