Information card for entry 4514136

Structure parameters

• Formula: C19 H27 Cl N3 O P Ru
• Calculated formula: C19 H27 Cl N3 O P Ru
• SMILES: [RuH]12([P](Nc3[n]1c(c1[n]2cccc1)ccc3)(C(C)(C)C)C(C)(C)C)(Cl)C#[O]
• Title of publication: Selective Catalytic Hydrogenation of Arenols by a Well-Defined Complex of Ruthenium and Phosphorus‒Nitrogen PN3‒Pincer Ligand Containing a Phenanthroline Backbone
• Authors of publication: Li, Huaifeng; Wang, Yuan; Lai, Zhiping; Huang, Kuo-Wei
• Journal of publication: ACS Catalysis
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 7
• Pages of publication: 4446
• a: 8.539 ± 0.0002 Å
• b: 15.0653 ± 0.0004 Å
• c: 32.9272 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4235.84 ± 0.19 ų
• Cell temperature: 270 ± 2 K
• Ambient diffraction temperature: 270 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0534
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1367
• Weighted residual factors for all reflections included in the refinement: 0.1373
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No