Information card for entry 4104465

Structure parameters

• Formula: C42 H44 N O3 P Ru
• Calculated formula: C42 H44 N O3 P Ru
• SMILES: [Ru]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)([O]=C(C(C)(C)C)c3cc(C)ccc3N1)([O]=C(C(C)(C)C)c1ccccc21)C#[O]
• Title of publication: Cleavage of C-N Bonds in Aniline Derivatives on a Ruthenium Center and Its Relevance to Catalytic C-C Bond Formation
• Authors of publication: Tetsuro Koreeda; Takuya Kochi; Fumitoshi Kakiuchi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 7238 - 7239
• a: 10.724 ± 0.003 Å
• b: 18.588 ± 0.006 Å
• c: 18.785 ± 0.006 Å
• α: 90°
• β: 102.085 ± 0.003°
• γ: 90°
• Cell volume: 3662 ± 2 ų
• Cell temperature: 93.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for all reflections included in the refinement: 0.0917
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No