Information card for entry 7120529

Structure parameters

• Formula: C56 H58 B2 Cl6
• Calculated formula: C56 H58 B2 Cl6
• SMILES: B(c1ccccc1c1ccc(c2c(B(c3c(cc(cc3C)C)C)c3c(cc(cc3C)C)C)cccc2)cc1)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.ClC(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Consecutive reduction, radical-cyclization, and oxidative-dehydrogenation reaction of ortho-substituted diboryl compound
• Authors of publication: Yu, Lirong; Li, Yanglizhi; Wang, Xi; Wang, Xingyong; Zhou, Panpan; Jiang, ShangDa; pan, xiaobo
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 15.3919 ± 0.0007 Å
• b: 8.1281 ± 0.0004 Å
• c: 20.3055 ± 0.0013 Å
• α: 90°
• β: 92.736 ± 0.005°
• γ: 90°
• Cell volume: 2537.5 ± 0.2 ų
• Cell temperature: 290.56 ± 0.1 K
• Ambient diffraction temperature: 290.56 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0957
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.129
• Weighted residual factors for all reflections included in the refinement: 0.1554
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No