Information card for entry 4122710

Structure parameters

• Formula: C45 H47 N3 O2 Ru
• Calculated formula: C45 H47 N3 O2 Ru
• SMILES: [Ru]1(Oc2c(O1)cccc2)([n]1ccccc1)(=C1N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)=Cc1ccccc1.c1ccccc1
• Title of publication: Reactivity and Selectivity Differences between Catecholate and Catechothiolate Ru Complexes. Implications Regarding Design of Stereoselective Olefin Metathesis Catalysts.
• Authors of publication: Khan, R Kashif M; Torker, Sebastian; Hoveyda, Amir H.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 41
• Pages of publication: 14337
• a: 15.5758 ± 0.0008 Å
• b: 15.505 ± 0.0008 Å
• c: 15.5858 ± 0.0008 Å
• α: 90°
• β: 98.722 ± 0.003°
• γ: 90°
• Cell volume: 3720.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0859
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0766
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No