Information card for entry 4089155

Structure parameters

• Chemical name: Ru-4m
• Formula: C36 H37 N3 O4 Ru S2
• Calculated formula: C36 H37 N3 O4 Ru S2
• SMILES: [Ru]12(Sc3ccccc3S1)([O]=C(OC)c1c(C=2)cc(N(=O)=O)cc1)=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: 12.3881 ± 0.0007 Å
• b: 19.3113 ± 0.0012 Å
• c: 14.3511 ± 0.0008 Å
• α: 90°
• β: 105.997 ± 0.003°
• γ: 90°
• Cell volume: 3300.3 ± 0.3 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: 0.0318
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for significantly intense reflections: 0.06
• Weighted residual factors for all reflections included in the refinement: 0.0641
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No