Information card for entry 1547475

Structure parameters

• Formula: C37 H49 N3 O4 Ru
• Calculated formula: C37 H49 N3 O4 Ru
• SMILES: [Ru]123([O](c4c(C=3)cccc4)C(C)C)(ON(=[O]1)=O)=C1N(C(=C(N1c1c(cccc1C(C)C)C(C)C)C)C)C13C2C2CC(CC(C1)C2)C3
• Title of publication: Ru-based Z-selective metathesis catalysts with modified cyclometalated carbene ligands
• Authors of publication: Bronner, Sarah M.; Herbert, Myles B.; Patel, Paresma R.; Marx, Vanessa M.; Grubbs, Robert H.
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Pages of publication: 4091 - 4098
• a: 10.8191 ± 0.0009 Å
• b: 11.4795 ± 0.001 Å
• c: 15.4551 ± 0.0013 Å
• α: 74.51 ± 0.003°
• β: 85.583 ± 0.003°
• γ: 64.732 ± 0.003°
• Cell volume: 1671.3 ± 0.3 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0772
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.871
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No