Information card for entry 4068846

Structure parameters

• Formula: C63 H53 I3 P2 Ru
• Calculated formula: C63 H53 I3 P2 Ru
• SMILES: [Ru]1234([P](c5ccccc5)(c5ccccc5)c5ccccc5)([P](c5ccccc5)(c5ccccc5)c5ccccc5)(=C=C5C[C@H]6CC7c8ccccc8C6(c6ccccc76)[C@H]5C=C)[cH]5[cH]4[cH]3[cH]2[cH]15.I[I-]I.[Ru]1234([P](c5ccccc5)(c5ccccc5)c5ccccc5)([P](c5ccccc5)(c5ccccc5)c5ccccc5)(=C=C5C[C@@H]6CC7c8ccccc8C6(c6ccccc76)[C@@H]5C=C)[cH]5[cH]4[cH]3[cH]2[cH]15.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: 16.7766 ± 0.0003 Å
• b: 15.2633 ± 0.0002 Å
• c: 21.319 ± 0.0004 Å
• α: 90°
• β: 96.402 ± 0.001°
• γ: 90°
• Cell volume: 5425.03 ± 0.16 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: 0.0939
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1211
• Weighted residual factors for all reflections included in the refinement: 0.1328
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No