Information card for entry 4117914

Structure parameters

• Formula: C27 H28 Cl2 N2 O Ru
• Calculated formula: C27 H28 Cl2 N2 O Ru
• SMILES: [Ru]12(Cl)(Cl)[O](c3c(C=2c2c(N4C=1N(CC4)c1ccccc1C)c(ccc2)C)cccc3)C(C)C
• Title of publication: Decomposition Pathways of Z-Selective Ruthenium Metathesis Catalysts
• Authors of publication: Myles B. Herbert; Yu Lan; Benjamin K. Keitz; Peng Liu; Koji Endo; Michael W. Day; K. N. Houk; Robert H. Grubbs
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 7861 - 7866
• a: 29.559 ± 0.0013 Å
• b: 10.0593 ± 0.0004 Å
• c: 19.4668 ± 0.0009 Å
• α: 90°
• β: 123.744 ± 0.002°
• γ: 90°
• Cell volume: 4813.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0556
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0531
• Weighted residual factors for all reflections included in the refinement: 0.0544
• Goodness-of-fit parameter for all reflections included in the refinement: 1.877
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No