Information card for entry 4068847

Structure parameters

• Formula: C63 H55 I3 P2 Ru
• Calculated formula: C63 H55 I3 P2 Ru
• SMILES: [Ru]1234([P](c5ccccc5)(c5ccccc5)c5ccccc5)([P](c5ccccc5)(c5ccccc5)c5ccccc5)(=C=C5[C@@H](CC)C67[C@H](C5)CC(c5ccccc65)c5c7cccc5)[cH]5[cH]1[cH]2[cH]3[cH]45.I[I-]I.[Ru]1234([P](c5ccccc5)(c5ccccc5)c5ccccc5)([P](c5ccccc5)(c5ccccc5)c5ccccc5)(=C=C5[C@H](CC)C67[C@@H](C5)CC(c5ccccc65)c5c7cccc5)[cH]5[cH]1[cH]2[cH]3[cH]45.I[I-]I
• Title of publication: Intramolecular Diels−Alder Reactions in Ruthenium Vinylidene Complexes Containing Anthracenyl Groups
• Authors of publication: Chang, Shu-Hao; Tsai, Wen-Ru; Ma, Hao-Wei; Lin, Ying-Chih; Huang, Shou-Ling; Liu, Yi-Hung; Wang, Yu
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 6
• Pages of publication: 1863
• a: 16.8783 ± 0.0003 Å
• b: 15.2258 ± 0.0003 Å
• c: 21.2754 ± 0.0005 Å
• α: 90°
• β: 96.934 ± 0.002°
• γ: 90°
• Cell volume: 5427.48 ± 0.19 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• 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: 0.123
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.0799
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 0.83
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No