Information card for entry 4087496

Structure parameters

• Formula: C34 H49 Cl2 N2 O1.5 Ru
• Calculated formula: C34 H49 Cl2 N2 O1.5 Ru
• SMILES: [Ru]1(Cl)(Cl)([O](c2c(C=1)cccc2)C(C)C)=C1N(CCN1c1c(cc(cc1C)C)C)C[C@@H]1CC[C@H]2C[C@@H]1C2(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: 17.9034 ± 0.0005 Å
• b: 10.1304 ± 0.0003 Å
• c: 18.8525 ± 0.0005 Å
• α: 90°
• β: 90.6059 ± 0.0009°
• γ: 90°
• Cell volume: 3419.06 ± 0.17 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0263
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.06
• Weighted residual factors for all reflections included in the refinement: 0.0603
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No