Information card for entry 7120531

Structure parameters

• Formula: C78 H104 B2 K2 O6
• Calculated formula: C78 H104 B2 K2 O6
• SMILES: [B]1(c2ccccc2C2=C[C@@H]3[B](c4ccccc4C3=C[C@@H]12)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.[K]([O]1CCCC1)[O]1CCCC1.O1CCCC1.[K]([O]1CCCC1)[O]1CCCC1.O1CCCC1
• 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: 12.2166 ± 0.0009 Å
• b: 12.8705 ± 0.0012 Å
• c: 13.0567 ± 0.0012 Å
• α: 72.277 ± 0.008°
• β: 70.112 ± 0.007°
• γ: 67.341 ± 0.008°
• Cell volume: 1745.6 ± 0.3 ų
• Cell temperature: 291.43 ± 0.1 K
• Ambient diffraction temperature: 291.43 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1273
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.1448
• Weighted residual factors for all reflections included in the refinement: 0.183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No