Information card for entry 4082833

Structure parameters

• Formula: C61.2 H51.8 Cl2 O P3 Ru
• Calculated formula: C61.2 H51.8 Cl2 O P3 Ru
• SMILES: [Ru]12(Cl)(Cl)([P](c3cccc4c3[O]2c2c([P]1(c1ccccc1)c1ccccc1)cccc2C4(C)C)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)C
• Title of publication: Mechanistic Study on the Ruthenium-Catalyzed Direct Amination of Alcohols
• Authors of publication: Pingen, Dennis; Lutz, Martin; Vogt, Dieter
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 7
• Pages of publication: 1623
• a: 11.3253 ± 0.0003 Å
• b: 12.3579 ± 0.0005 Å
• c: 20.3347 ± 0.0005 Å
• α: 106.649 ± 0.002°
• β: 102.056 ± 0.001°
• γ: 90.409 ± 0.002°
• Cell volume: 2659.71 ± 0.15 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: 0.0536
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.1264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No