Information card for entry 4103724

Structure parameters

• Formula: C64 H60 N2 O P2 Ru
• Calculated formula: C64 H60 N2 O P2 Ru
• SMILES: [RuH]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)(C#[O])=C2N(C(=C(N2C(C)C)c2ccccc2)c2ccccc2)[CH](C)=[CH2]1.c1ccccc1
• Title of publication: Experimental and Computational Investigation of C-N Bond Activation in Ruthenium N-Heterocyclic Carbene Complexes
• Authors of publication: L. Jonas L. Häller; Michael J. Page; Stefan Erhardt; Stuart A. Macgregor; Mary F. Mahon; M. Abu Naser; Andrea Vélez; Michael K. Whittlesey
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 18408 - 18416
• a: 10.14 ± 0.0001 Å
• b: 13.692 ± 0.0002 Å
• c: 19.251 ± 0.0003 Å
• α: 81.982 ± 0.001°
• β: 86.649 ± 0.001°
• γ: 84.854 ± 0.001°
• Cell volume: 2633.09 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0364
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0713
• Weighted residual factors for all reflections included in the refinement: 0.0761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No