Information card for entry 4089161

Structure parameters

• Chemical name: Ru-6d
• Formula: C43 H54 N2 O2 Ru S
• Calculated formula: C43 H54 N2 O2 Ru S
• SMILES: [Ru]12(Sc3c(O1)cccc3)([O](c1c(C=2)cccc1)C(C)C)=C1N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(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: 25.2661 ± 0.0009 Å
• b: 11.9359 ± 0.0005 Å
• c: 25.992 ± 0.001 Å
• α: 90°
• β: 100.357 ± 0.001°
• γ: 90°
• Cell volume: 7710.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.023
• Residual factor for significantly intense reflections: 0.0223
• Weighted residual factors for significantly intense reflections: 0.0556
• Weighted residual factors for all reflections included in the refinement: 0.0561
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No