Information card for entry 4038834

Structure parameters

• Formula: C25 H17 B Br F3 N2 O4
• Calculated formula: C25 H17 B Br F3 N2 O4
• Title of publication: Iodine-Catalyzed Synthesis of <i>N,N</i>'-Chelate Organoboron Aminoquinolate.
• Authors of publication: Yang, Tianbao; Cao, Xin; Zhang, Xing-Xing; Ou, Yifeng; Au, Chak-Tong; Yin, Shuang-Feng; Qiu, Renhua
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• Journal volume: 85
• Journal issue: 19
• Pages of publication: 12430 - 12443
• a: 17.3714 ± 0.0003 Å
• b: 14.8912 ± 0.0002 Å
• c: 9.2154 ± 0.0001 Å
• α: 90°
• β: 104.076 ± 0.001°
• γ: 90°
• Cell volume: 2312.27 ± 0.06 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 7
• 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: 0.0372
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No