Information card for entry 1556552

Structure parameters

• Formula: C31.5 H27 O2.5
• Calculated formula: C31.5 H27 O2.5
• SMILES: C1(/C(=C\C=C\C(c2ccccc2)(O)c2ccccc2)c2ccccc12)(c1ccccc1)O.CC(=O)C
• 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: 10.337 ± 0.006 Å
• b: 10.816 ± 0.006 Å
• c: 12.119 ± 0.007 Å
• α: 72.216 ± 0.016°
• β: 84.13 ± 0.02°
• γ: 69.554 ± 0.017°
• Cell volume: 1208.9 ± 1.2 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.062
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1383
• Weighted residual factors for all reflections included in the refinement: 0.1477
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No