Information card for entry 4089162

Structure parameters

• Chemical name: Ru-6e
• Formula: C43 H57 N2 O4 P Ru S
• Calculated formula: C43 H57 N2 O4 P Ru S
• SMILES: [Ru]1(Sc2c(O1)cccc2)([P](OC(C)C)(OC(C)C)OC(C)C)(=C1N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)=Cc1ccccc1
• 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: 12.5812 ± 0.0017 Å
• b: 17.758 ± 0.002 Å
• c: 18.076 ± 0.002 Å
• α: 90°
• β: 92.104 ± 0.002°
• γ: 90°
• Cell volume: 4035.8 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0638
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No