Information card for entry 4105492

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#CC5CC(=CC5(c5ccccc5)c5ccccc5)C)[cH]5[cH]1[cH]2[cH]3[cH]45
• Title of publication: Reactions of Ruthenium Cp Phosphine Complex with 4,4-Disubstituted-1,6-Enynes: Effect of Methyl Substituents in the Olefinic Fraction
• Authors of publication: Chia-Pei Chung; Chien-Chih Chen; Ying-Chih Lin; Yi-Hong Liu; Yu Wang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 18366 - 18375
• a: 10.0657 ± 0.0004 Å
• b: 25.801 ± 0.0011 Å
• c: 17.638 ± 0.0007 Å
• α: 90°
• β: 90.139 ± 0.004°
• γ: 90°
• Cell volume: 4580.7 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.049
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.0847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No