Information card for entry 4104463

Structure parameters

• Formula: C45 H39 N O2 P2 Ru
• Calculated formula: C45 H39 N O2 P2 Ru
• SMILES: [RuH]1(Nc2c(C(=[O]1)C)cccc2)(C#[O])([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 9.193 ± 0.007 Å
• b: 25.117 ± 0.019 Å
• c: 16.256 ± 0.013 Å
• α: 90 ± 0.004°
• β: 94.053 ± 0.004°
• γ: 90 ± 0.004°
• Cell volume: 3744 ± 5 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 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 all reflections: 0.0349
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.0715
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No