Information card for entry 4118439

Structure parameters

• Formula: C54 H51 Cl4 I N2 O2 Ru
• Calculated formula: C54 H51 Cl4 I N2 O2 Ru
• SMILES: ClCCl.c12c3ccccc3N3C(=[Ru]4(I)([O](c5c(C=4)cccc5c4ccccc4)C(C)C)Oc1cccc2)N(c1c(cc(cc1C)C)C)[C@H]([C@@H]3c1ccccc1)c1ccccc1.ClCCl
• Title of publication: Synthesis, Isolation, Characterization, and Reactivity of High-Energy Stereogenic-at-Ru Carbenes: Stereochemical Inversion through Olefin Metathesis and Other Pathways
• Authors of publication: R. Kashif M. Khan; Adil R. Zhugralin; Sebastian Torker; Robert V. O'Brien; Pamela J. Lombardi; Amir H. Hoveyda
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 12438 - 12441
• a: 12.6693 ± 0.0018 Å
• b: 15.589 ± 0.002 Å
• c: 12.7899 ± 0.0018 Å
• α: 90°
• β: 90.318 ± 0.002°
• γ: 90°
• Cell volume: 2526 ± 0.6 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0641
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1223
• Weighted residual factors for all reflections included in the refinement: 0.1328
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No