Information card for entry 4089159

Structure parameters

• Chemical name: Ru-4r
• Formula: C44 H47 Cl2 N3 Ru S2
• Calculated formula: C44 H47 Cl2 N3 Ru S2
• SMILES: C(#[N]c1c(cccc1C)C)[Ru]1(=C2N(CCN2c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)(=Cc2ccccc2)Sc2ccccc2S1.C(Cl)Cl
• 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: 17.8536 ± 0.0006 Å
• b: 21.0427 ± 0.0006 Å
• c: 21.5515 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8096.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1043
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1489
• Weighted residual factors for all reflections included in the refinement: 0.1721
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No