Information card for entry 4067248

Structure parameters

• Formula: C61 H52 P2 Ru
• Calculated formula: C61 H52 P2 Ru
• SMILES: [Ru]1234([P](c5ccccc5)(c5ccccc5)c5ccccc5)([P](c5ccccc5)(c5ccccc5)c5ccccc5)(C#CC(C(=C=C)CC)(c5ccccc5)c5ccccc5)[cH]5[cH]1[cH]2[cH]3[cH]45
• Title of publication: Cyclization Accompanied with 1,2-Phenyl Migration in the Protonation of Ruthenium Acetylide Complex Containing an Allenyl Group
• Authors of publication: Chen, Kuo-Hao; Feng, Yi Jhen; Ma, Hao-Wei; Lin, Ying-Chih; Liu, Yi-Hong; Kuo, Ting-Shen
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 24
• Pages of publication: 6829
• a: 12.3345 ± 0.0003 Å
• b: 13.554 ± 0.0004 Å
• c: 14.9441 ± 0.0004 Å
• α: 89.075 ± 0.002°
• β: 88.904 ± 0.002°
• γ: 69.814 ± 0.002°
• Cell volume: 2344.37 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0459
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0688
• Weighted residual factors for all reflections included in the refinement: 0.0718
• Goodness-of-fit parameter for all reflections included in the refinement: 0.924
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No