Information card for entry 4106224

Structure parameters

• Formula: C54 H67 Cl2 N5 Ru
• Calculated formula: C54 H67 Cl2 N5 Ru
• SMILES: [Ru](Cl)(Cl)(=C1N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(c1n(n[n+](c1)c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=Cc1ccccc1
• Title of publication: Protonolysis of a Ruthenium-Carbene Bond and Applications in Olefin Metathesis
• Authors of publication: Benjamin K. Keitz; Jean Bouffard; Guy Bertrand; Robert H. Grubbs
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 8498 - 8501
• a: 21.6694 ± 0.001 Å
• b: 9.9829 ± 0.0005 Å
• c: 24.027 ± 0.0011 Å
• α: 90°
• β: 108.828 ± 0.002°
• γ: 90°
• Cell volume: 4919.5 ± 0.4 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: 0.052
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0597
• Weighted residual factors for all reflections included in the refinement: 0.0605
• Goodness-of-fit parameter for all reflections included in the refinement: 2.179
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No