Information card for entry 4122709

Structure parameters

• Formula: C37 H38 F4 N2 O3 Ru
• Calculated formula: C37 H38 F4 N2 O3 Ru
• SMILES: [Ru]12([O](c3c(C=2)cccc3)C(C)C)(Oc2c(F)c(F)c(F)c(F)c2O1)=C1N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• 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: 10.272 ± 0.002 Å
• b: 10.655 ± 0.002 Å
• c: 17.385 ± 0.004 Å
• α: 92.947 ± 0.006°
• β: 101.171 ± 0.006°
• γ: 117.538 ± 0.005°
• Cell volume: 1633.3 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0209
• Residual factor for significantly intense reflections: 0.0208
• Weighted residual factors for significantly intense reflections: 0.0508
• Weighted residual factors for all reflections included in the refinement: 0.0509
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No