Information card for entry 1556553

Structure parameters

• Formula: C55 H50 O3 Ru
• Calculated formula: C55 H50 O3 Ru
• SMILES: [Ru]12345678([c]9([c]4([c]3([c]2([c]19C)C)C)C)C)[c]12[c]5([cH]6[cH]7[c]81C(O)(c1ccccc1)c1ccccc1)C(O[C@](O)([C@@H]2c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.[Ru]12345678([c]9([c]4([c]3([c]2([c]19C)C)C)C)C)[c]12[c]5([cH]6[cH]7[c]81C(O)(c1ccccc1)c1ccccc1)C(O[C@@](O)([C@H]2c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Ruthenium-Catalyzed Dimerization of 1,1-Diphenylpropargyl Alcohol to a Hydroxybenzocyclobutene and Related Reactions
• Authors of publication: Nguyen, H.N.; Tashima, N.; Ikariya, T.; Kuwata, S.
• Journal of publication: Inorganics
• Year of publication: 2017
• Journal volume: 5
• Pages of publication: 80
• a: 17.089 ± 0.004 Å
• b: 12.512 ± 0.003 Å
• c: 20.001 ± 0.004 Å
• α: 90°
• β: 107.378 ± 0.002°
• γ: 90°
• Cell volume: 4081.4 ± 1.6 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0392
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections included in the refinement: 0.0795
• Goodness-of-fit parameter for all reflections included in the refinement: 1.359
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No