Information card for entry 4104464

Structure parameters

• Formula: C41 H42 N O3 P Ru
• Calculated formula: C41 H42 N O3 P Ru
• SMILES: [Ru]12(c3c(C(=[O]1)C(C)(C)C)cccc3)(Nc1c(C(=[O]2)C(C)(C)C)cccc1)(C#[O])[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: 10.564 ± 0.004 Å
• b: 19.327 ± 0.007 Å
• c: 18.127 ± 0.007 Å
• α: 90 ± 0.0014°
• β: 104.733 ± 0.0016°
• γ: 90 ± 0.0014°
• Cell volume: 3579 ± 2 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: 0.0427
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No