Information card for entry 4518385

Structure parameters

• Common name: Keinan168b (Ofer Reany)
• Formula: C59 H60 Cl2 N O3 P Ru
• Calculated formula: C59 H60 Cl2 N O3 P Ru
• SMILES: [Ru](Cl)(Cl)([P](OCc1ccccc1)(OCc1ccccc1)OCc1ccccc1)(=C1C=C(c2c1cccc2)c1ccccc1)=C1N(C(CC1(C)c1ccccc1)(C)C)c1c(cccc1CC)CC
• Title of publication: Latent, Yet Highly Active Photoswitchable Olefin Metathesis Precatalysts Bearing Cyclic Alkyl Amino Carbene (CAAC)/Phosphite Ligands
• Authors of publication: Eivgi, Or; Vaisman, Anna; Lemcoff, N. Gabriel
• Journal of publication: ACS Catalysis
• Year of publication: 2020
• Pages of publication: 703 - 709
• a: 12.6005 ± 0.0015 Å
• b: 18.784 ± 0.002 Å
• c: 21.757 ± 0.002 Å
• α: 90°
• β: 101.619 ± 0.003°
• γ: 90°
• Cell volume: 5044.1 ± 0.9 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1967
• Residual factor for significantly intense reflections: 0.0741
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1468
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No