Information card for entry 4131211

Structure parameters

• Formula: C53 H48 O6 P2 Ru
• Calculated formula: C53 H48 O6 P2 Ru
• SMILES: [C]12(=O)[C]3(=[C]45CC(C[C]64=[C]1(c1ccccc1)[Ru]12356(C#[O])[P](c2ccccc2)(c2ccccc2)CC[P]1(c1ccccc1)c1ccccc1)(C(=O)OCC)C(=O)OCC)c1ccccc1
• Title of publication: Diols, α-Ketols, and Diones as 2_2π Components in [2+2+2] Cycloadditions of 1,6-Diynes via Ruthenium(0)-Catalyzed Transfer Hydrogenation.
• Authors of publication: Sato, Hiroki; Bender, Matthias; Chen, Weijie; Krische, Michael J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 50
• Pages of publication: 16244 - 16247
• a: 23.8752 ± 0.0008 Å
• b: 12.5466 ± 0.0004 Å
• c: 29.7667 ± 0.001 Å
• α: 90°
• β: 100.702 ± 0.003°
• γ: 90°
• Cell volume: 8761.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1318
• Weighted residual factors for all reflections included in the refinement: 0.134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No