Information card for entry 4089150

Structure parameters

• Chemical name: Ru-4h
• Formula: C36 H41 Cl2 N3 Ru S2
• Calculated formula: C36 H41 Cl2 N3 Ru S2
• SMILES: [Ru]12(Sc3c(S1)cccc3)([n]1ccccc1CCC=2)=C1N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.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: 8.3833 ± 0.0003 Å
• b: 11.7203 ± 0.0005 Å
• c: 18.6217 ± 0.0007 Å
• α: 97.169 ± 0.002°
• β: 93.071 ± 0.002°
• γ: 107.313 ± 0.002°
• Cell volume: 1725.15 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0598
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1421
• Weighted residual factors for all reflections included in the refinement: 0.147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No