Information card for entry 1545973

Structure parameters

• Formula: C41 H40 Cl2 N2 P2 Ru
• Calculated formula: C41 H40 Cl2 N2 P2 Ru
• SMILES: [Ru]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)(Cl)([P](c3ccccc3)(c3ccccc3)CC[NH]1C1c3[n]2cccc3CCC1)Cl
• Title of publication: Efficient acceptorless dehydrogenation of secondary alcohols to ketones mediated by a PNN-Ru(ii) catalyst
• Authors of publication: Wang, Zheng; Pan, Bing; Liu, Qingbin; Yue, Erlin; Solan, Gregory A.; Ma, Yanping; Sun, Wen-Hua
• Journal of publication: Catal. Sci. Technol.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 8
• Pages of publication: 1654
• a: 11.188 ± 0.002 Å
• b: 25.322 ± 0.005 Å
• c: 16.401 ± 0.003 Å
• α: 90°
• β: 93.32 ± 0.03°
• γ: 90°
• Cell volume: 4638.6 ± 1.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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 significantly intense reflections: 0.0736
• Weighted residual factors for significantly intense reflections: 0.1795
• Weighted residual factors for all reflections included in the refinement: 0.1921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No