Information card for entry 7120528

Structure parameters

• Formula: C94 H134 B2 K2 O16
• Calculated formula: C94 H134 B2 K2 O16
• SMILES: [B]1(c2ccccc2c2c1cc1c3c([B](c1c2)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)cccc3)(c1c(cc(cc1C)C)C)c1c(C)cc(cc1C)C.[K]123456([O]7CCCC7)[O]7CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5(CC7)[K]12345([O]7CCCC7)[O]7CC[O]1CC[O]2CC[O]3CC[O]4CC[O]56CC7.O1CCCC1.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: 12.0148 ± 0.001 Å
• b: 12.4531 ± 0.0011 Å
• c: 15.4631 ± 0.0015 Å
• α: 95.007 ± 0.008°
• β: 105.069 ± 0.008°
• γ: 93.255 ± 0.007°
• Cell volume: 2217.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.2134
• Residual factor for significantly intense reflections: 0.0926
• Weighted residual factors for significantly intense reflections: 0.15
• Weighted residual factors for all reflections included in the refinement: 0.2156
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No