Information card for entry 7017466

Structure parameters

• Formula: C50.53 H46.32 B N6 O2 P Ru
• Calculated formula: C45 H40 B N6 O2 P Ru
• SMILES: c1ccn2[n]1[Ru]13(C(=CC(C(=O)c4ccc(C)cc4)=[O]3)c3ccc(C)cc3)([n]3cccn3[BH]2n2ccc[n]12)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Ruthenium-catalyzed oxidation of a carbon-carbon triple bond: facile syntheses of alkenyl 1,2-diketones from alkynes.
• Authors of publication: Hu, Ting-Chuan; Hsiao, Pei-I; Wang, Tsang-Hsiu; Yang, Yu-Wen; Chang, Chih-Yun; Wu, Yuan-Hsun; Sun, Wei-Chen; Yu, Ming-Shiuan; Lee, Ching-Yu; Lo, Yih-Hsing
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 47
• Pages of publication: 12663 - 12666
• a: 10.1964 ± 0.0004 Å
• b: 12.4327 ± 0.0004 Å
• c: 18.4795 ± 0.0007 Å
• α: 89.086 ± 0.002°
• β: 77.852 ± 0.002°
• γ: 83.264 ± 0.002°
• Cell volume: 2274.27 ± 0.15 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0583
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0915
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No