Information card for entry 4089152

Structure parameters

• Chemical name: Ru-4j
• Formula: C45 H65 N2 O5 P Ru S2
• Calculated formula: C45 H65 N2 O5 P Ru S2
• SMILES: [Ru]1(Sc2ccccc2S1)([P](OC(C)C)(OC(C)C)OC(C)C)(=C1N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)=Cc1ccccc1.CO.CO
• 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: 12.3815 ± 0.0006 Å
• b: 21.8053 ± 0.0011 Å
• c: 16.5924 ± 0.0009 Å
• α: 90°
• β: 97.319 ± 0.003°
• γ: 90°
• Cell volume: 4443.2 ± 0.4 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: 0.0326
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0736
• Weighted residual factors for all reflections included in the refinement: 0.0761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No