Information card for entry 4103723

Structure parameters

• Formula: C38 H44 N2 O P2 Ru
• Calculated formula: C38 H44 N2 O P2 Ru
• SMILES: [RuH]12([P](c3ccccc3)(c3ccccc3)CC[P]1(c1ccccc1)c1ccccc1)(C#[O])=C1N(C(=C(N1C(C)C)C)C)[CH](=[CH2]2)C
• 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: 11.263 ± 0.0002 Å
• b: 12.603 ± 0.0002 Å
• c: 12.741 ± 0.0002 Å
• α: 99.643 ± 0.001°
• β: 94.862 ± 0.001°
• γ: 104.426 ± 0.001°
• Cell volume: 1711.56 ± 0.05 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: 0.0797
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.0939
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No