Information card for entry 4104174

Structure parameters

• Formula: C31 H38 Cl2 N2 O Ru
• Calculated formula: C31 H38 Cl2 N2 O Ru
• SMILES: [Ru]1(Cl)(Cl)([O](c2c(C=1)cccc2)C(C)C)=C1N(C(C(N1c1c(cccc1)C)(C)C)(C)C)c1c(cccc1)C
• Title of publication: Effects of NHC-Backbone Substitution on Efficiency in Ruthenium-Based Olefin Metathesis
• Authors of publication: Kevin M. Kuhn; Jean-Baptiste Bourg; Cheol K. Chung; Scott C. Virgil; Robert H. Grubbs
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 5313 - 5320
• a: 9.1757 ± 0.0003 Å
• b: 10.613 ± 0.0004 Å
• c: 16.2638 ± 0.0006 Å
• α: 85.33 ± 0.001°
• β: 77.265 ± 0.001°
• γ: 72.206 ± 0.001°
• Cell volume: 1470.76 ± 0.09 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: 0.0677
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.0937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.187
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No