Information card for entry 4100875

Structure parameters

• Formula: C60 H53 B F4 P2 Ru
• Calculated formula: C60 H53 B F4 P2 Ru
• SMILES: [Ru]12345([P](c6ccccc6)(c6ccccc6)c6ccccc6)([P](c6ccccc6)(c6ccccc6)c6ccccc6)([CH]6[CH]1=CC(CC=6C)(c1ccccc1)c1ccccc1)[cH]1[cH]5[cH]4[cH]3[cH]21.[B](F)(F)(F)[F-]
• Title of publication: Intramolecular metathesis of a vinyl group with vinylidene C=C double bond in Ru complexes
• Authors of publication: Yen, Yung-Sheng; Lin, Ying-Chih; Huang, Shou-Ling; Liu, Yi-Hung; Sung, Hui-Ling; Wang, Yu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Journal issue: 51
• Pages of publication: 18037 - 18045
• a: 12.3577 ± 0.0002 Å
• b: 21.2622 ± 0.0004 Å
• c: 19.8755 ± 0.0003 Å
• α: 90°
• β: 106.17 ± 0.001°
• γ: 90°
• Cell volume: 5015.73 ± 0.15 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• 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: 0.1143
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.137
• Weighted residual factors for all reflections included in the refinement: 0.17
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No