Information card for entry 4106214

Structure parameters

• Formula: C33 H44 Cl4 N2 O Ru
• Calculated formula: C33 H44 Cl4 N2 O Ru
• SMILES: [Ru]1(Cl)(Cl)([O](c2c(C=1)cccc2)C(C)C)=C1N(CCN1c1c(cc(cc1C)C)C)C12CC3CC(C1)CC(C2)C3.C(Cl)Cl
• Title of publication: Chelated Ruthenium Catalysts for Z-Selective Olefin Metathesis
• Authors of publication: Koji Endo; Robert H. Grubbs
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 8525 - 8527
• a: 15.8871 ± 0.0007 Å
• b: 8.2831 ± 0.0004 Å
• c: 24.9853 ± 0.0011 Å
• α: 90°
• β: 100.885 ± 0.002°
• γ: 90°
• Cell volume: 3228.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0405
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0498
• Weighted residual factors for all reflections included in the refinement: 0.0508
• Goodness-of-fit parameter for all reflections included in the refinement: 1.522
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No