Information card for entry 4026781

Structure parameters

• Formula: C16 H11 B Br2 F2 N2 O
• Calculated formula: C16 H11 B Br2 F2 N2 O
• SMILES: c1c(cc2C(=c3cc(c[n]3[B](F)(F)n12)Br)c1ccc(cc1)OC)Br
• Title of publication: Regioselective Stepwise Bromination of Boron Dipyrromethene (BODIPY) Dyes
• Authors of publication: Lijuan Jiao; Weidong Pang; Jinyuan Zhou; Yun Wei; Xiaolong Mu; Guifeng Bai; Erhong Hao
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 9988 - 9996
• a: 7.346 ± 0.004 Å
• b: 10.948 ± 0.006 Å
• c: 20.674 ± 0.012 Å
• α: 90°
• β: 90.743 ± 0.008°
• γ: 90°
• Cell volume: 1662.5 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1707
• Residual factor for significantly intense reflections: 0.0801
• Weighted residual factors for significantly intense reflections: 0.2032
• Weighted residual factors for all reflections included in the refinement: 0.251
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No