Information card for entry 4089156

Structure parameters

• Chemical name: Ru-4n
• Formula: C37 H40 Cl2 N2 Ru S2
• Calculated formula: C37 H40 Cl2 N2 Ru S2
• SMILES: [Ru]123(Sc4ccccc4S1)(=C1N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)=Cc1ccccc1[CH]2=[CH2]3.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: 8.4562 ± 0.0003 Å
• b: 12.3417 ± 0.0004 Å
• c: 17.4107 ± 0.0006 Å
• α: 88.469 ± 0.001°
• β: 86.779 ± 0.001°
• γ: 73.987 ± 0.001°
• Cell volume: 1743.67 ± 0.1 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: 0.0384
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No