Information card for entry 4119407

Structure parameters

• Formula: C61 H69 Cl3 N2 O Ru S
• Calculated formula: C61 H69 Cl3 N2 O Ru S
• SMILES: [Ru]1(Cl)(Sc2c(cc(cc2c2ccccc2)c2ccccc2)c2ccccc2)([O](c2ccccc2C=1)C(C)C)=C1N(c2c(C)cc(C)cc2C)CCN1c1c(C)cc(cc1C)C.ClCCl.CCCCC
• Title of publication: Simple and Highly Z-Selective Ruthenium-Based Olefin Metathesis Catalyst
• Authors of publication: Giovanni Occhipinti; Fredrik R. Hansen; Karl W. Törnroos; Vidar R. Jensen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 3331 - 3334
• a: 12.3748 ± 0.0006 Å
• b: 15.7804 ± 0.0007 Å
• c: 17.1069 ± 0.0008 Å
• α: 102.889 ± 0.001°
• β: 108.206 ± 0.001°
• γ: 111.65 ± 0.001°
• Cell volume: 2724.4 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0424
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No