Information card for entry 7127785

Structure parameters

• Formula: C22 H15 B Cl2 F2 N2 O
• Calculated formula: C22 H15 B Cl2 F2 N2 O
• SMILES: Clc1c(C2=c3[n](ccc3)[B](F)(F)n3c2ccc3OCc2ccccc2)c(Cl)ccc1
• 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: 7.0336 ± 0.0002 Å
• b: 11.3399 ± 0.0004 Å
• c: 14.7341 ± 0.0005 Å
• α: 70.182 ± 0.001°
• β: 78.632 ± 0.001°
• γ: 82.152 ± 0.001°
• Cell volume: 1080.8 ± 0.06 ų
• Cell temperature: 273.15 K
• Ambient diffraction temperature: 273.15 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: 0.0764
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1308
• Weighted residual factors for all reflections included in the refinement: 0.1489
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No