Information card for entry 7127786

Structure parameters

• Formula: C22 H15 B Cl2 F2 N2 O3 S
• Calculated formula: C22 H15 B Cl2 F2 N2 O3 S
• SMILES: s1c(C(=O)OCCOc2n3c(C(c4c(Cl)cccc4Cl)=c4[n](ccc4)[B]3(F)F)cc2)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: 14 ± 0.0006 Å
• b: 12.6326 ± 0.0005 Å
• c: 14.1556 ± 0.0005 Å
• α: 90°
• β: 112.884 ± 0.002°
• γ: 90°
• Cell volume: 2306.47 ± 0.16 ų
• Cell temperature: 273.15 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 8
• 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: 0.1184
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.1368
• Weighted residual factors for all reflections included in the refinement: 0.1671
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No