Information card for entry 4510601

Structure parameters

• Formula: C46 H50 Cl2 F5 N3 O3 Ru
• Calculated formula: C46 H50 Cl2 F5 N3 O3 Ru
• SMILES: [Ru]1(Cl)(Cl)([O]2c3c(C=1)cccc3N(C(=O)C2C(C)C)C(=O)c1c(F)c(F)c(F)c(F)c1F)=C1N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: Synergic Effects Between N-Heterocyclic Carbene and Chelating Benzylidene‒Ether Ligands Toward the Initiation Step of Hoveyda‒Grubbs Type Ru Complexes
• Authors of publication: Nelson, David J.; Queval, Pierre; Rouen, Mathieu; Magrez, Magaly; Toupet, Loïc; Caijo, Frédéric; Borré, Etienne; Laurent, Isabelle; Crévisy, Christophe; Baslé, Olivier; Mauduit, Marc; Percy, Jonathan M.
• Journal of publication: ACS Catalysis
• Year of publication: 2013
• Journal volume: 3
• Journal issue: 2
• Pages of publication: 259 - 264
• a: 24.2414 ± 0.0006 Å
• b: 12.5158 ± 0.0003 Å
• c: 30.0577 ± 0.0008 Å
• α: 90°
• β: 106.816 ± 0.003°
• γ: 90°
• Cell volume: 8729.6 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1475
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.0759
• Weighted residual factors for all reflections included in the refinement: 0.0913
• Goodness-of-fit parameter for all reflections included in the refinement: 0.798
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4507433
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No