Information card for entry 4103725

Structure parameters

• Formula: C62 H64 N2 O2 P2 Ru
• Calculated formula: C62 H64 N2 O2 P2 Ru
• 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: 12.198 ± 0.0003 Å
• b: 12.925 ± 0.0003 Å
• c: 17.948 ± 0.0003 Å
• α: 83.658 ± 0.001°
• β: 81.718 ± 0.001°
• γ: 70.564 ± 0.001°
• Cell volume: 2634.65 ± 0.1 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: 0.0446
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0662
• Weighted residual factors for all reflections included in the refinement: 0.0709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No