Information card for entry 4067249

Structure parameters

• Formula: C63 H58 B Cl4 F4 O0.5 P2 Ru
• Calculated formula: C63 H58 B Cl4 F4 O0.5 P2 Ru
• SMILES: [Ru]1234([P](c5ccccc5)(c5ccccc5)c5ccccc5)([P](c5ccccc5)(c5ccccc5)c5ccccc5)(=C5C(=C)C(C(=C5)c5ccccc5)(CC)c5ccccc5)[cH]5[cH]1[cH]2[cH]3[cH]45.ClCCl.ClCCl.[B](F)(F)(F)[F-].O
• 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: 27.4112 ± 0.0005 Å
• b: 18.2409 ± 0.0003 Å
• c: 22.5234 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11261.8 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0819
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1546
• Weighted residual factors for all reflections included in the refinement: 0.168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No