Information card for entry 4129934

Structure parameters

• Formula: C47 H39 Cl3 O3 P2 Ru
• Calculated formula: C47 H39 Cl3 O3 P2 Ru
• SMILES: [Ru]123(Cl)([P](c4ccccc4)(c4ccccc4)c4cccc5C(c6cccc([P]1(c1ccccc1)c1ccccc1)c6[O]2c45)(C)C)[O]=C(O3)c1ccccc1.ClCCl
• Title of publication: Can Contemporary Density Functional Theory Predict Energy Spans in Molecular Catalysis Accurately Enough To Be Applicable for in Silico Catalyst Design? A Computational/Experimental Case Study for the Ruthenium-Catalyzed Hydrogenation of Olefins.
• Authors of publication: Rohmann, Kai; Hölscher, Markus; Leitner, Walter
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 1
• Pages of publication: 433 - 443
• a: 11.945 ± 0.004 Å
• b: 12.479 ± 0.004 Å
• c: 13.396 ± 0.004 Å
• α: 89.538 ± 0.009°
• β: 81.591 ± 0.009°
• γ: 84.647 ± 0.009°
• Cell volume: 1966.7 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1217
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for significantly intense reflections: 0.1294
• Weighted residual factors for all reflections included in the refinement: 0.1543
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No