Information card for entry 7127784

Structure parameters

• Formula: C16 H11 B Cl2 F2 N2 O
• Calculated formula: C16 H11 B Cl2 F2 N2 O
• SMILES: Clc1c(c(Cl)ccc1)C1=c2[n](ccc2)[B](F)(F)n2c1ccc2OC
• Title of publication: Direct C-H alkoxylation of BODIPY dyes via cation radical accelerated oxidative nucleophilic hydrogen substitution: a new route to building blocks for functionalized BODIPYs.
• Authors of publication: Li, Heng; Lv, Fan; Guo, Xing; Wu, Qinghua; Wu, Hao; Tang, Bing; Yu, Changjiang; Wang, Hua; Jiao, Lijuan; Hao, Erhong
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 13
• Pages of publication: 1647 - 1650
• a: 6.5368 ± 0.0003 Å
• b: 10.9882 ± 0.0006 Å
• c: 12.5935 ± 0.0007 Å
• α: 114.913 ± 0.002°
• β: 91.931 ± 0.003°
• γ: 96.868 ± 0.003°
• Cell volume: 810.95 ± 0.08 ų
• Cell temperature: 298.15 K
• Ambient diffraction temperature: 298.15 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1326
• Residual factor for significantly intense reflections: 0.1057
• Weighted residual factors for significantly intense reflections: 0.1693
• Weighted residual factors for all reflections included in the refinement: 0.1792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.26
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No