Information card for entry 4087495

Structure parameters

• Formula: C38 H57 N O6 Ru S
• Calculated formula: C38 H57 N O6 Ru S
• SMILES: [Ru]12([O](c3c(C=2)cccc3)C(C)C)(OC(=O)C(C)(C)C)([O]=C(O1)C(C)(C)C)=C1SC(=C(N1c1c(cc(cc1C)C)C)C)C.O(CC)CC
• Title of publication: Cyclometalated Z-Selective Ruthenium Metathesis Catalysts with Modified N-Chelating Groups
• Authors of publication: Herbert, Myles B.; Suslick, Benjamin A.; Liu, Peng; Zou, Lufeng; Dornan, Peter K.; Houk, K. N.; Grubbs, Robert H.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 12
• Pages of publication: 2858
• a: 11.6331 ± 0.001 Å
• b: 14.198 ± 0.0013 Å
• c: 24.098 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3980.2 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0727
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.374
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No