Information card for entry 4111015

Structure parameters

• Formula: C46 H46 Cl4 N2 O P2 Ru
• Calculated formula: C46 H46 Cl4 N2 O P2 Ru
• SMILES: [RuH](Cl)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])=C1NC(=C(N1C(C)C)C)C.ClC(Cl)Cl
• Title of publication: Ruthenium Induced C-N Bond Activation of an N-Heterocyclic Carbene: Isolation of C- and N-Bound Tautomers
• Authors of publication: Suzanne Burling; Mary F. Mahon; Rachael E. Powell; Michael K. Whittlesey; Jonathan M. J. Williams
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 13702 - 13703
• a: 10.429 ± 0.0001 Å
• b: 12.625 ± 0.0001 Å
• c: 17.859 ± 0.0002 Å
• α: 107.683 ± 0.001°
• β: 95.349 ± 0.001°
• γ: 99.035 ± 0.001°
• Cell volume: 2187.57 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0494
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No