Information card for entry 7017468

Structure parameters

• Formula: C45 H42 B N6 O P Ru
• Calculated formula: C45 H42 B N6 O P Ru
• SMILES: c1ccn2[BH]3n4ccc[n]4[Ru]4(C(=CC(Cc5ccc(C)cc5)=[O]4)c4ccc(cc4)C)([n]12)([n]1cccn31)[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: 24.637 ± 0.001 Å
• b: 10.0656 ± 0.0004 Å
• c: 32.0278 ± 0.0013 Å
• α: 90°
• β: 91.513 ± 0.002°
• γ: 90°
• Cell volume: 7939.7 ± 0.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0758
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.1137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No