Information card for entry 4026779

Structure parameters

• Formula: C15 H5 B Br6 F2 N2
• Calculated formula: C15 H5 B Br6 F2 N2
• SMILES: [B]1(F)(F)[n]2c(Br)c(c(c2=C(c2c(c(c(n12)Br)Br)Br)c1ccccc1)Br)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: 13.367 ± 0.002 Å
• b: 18.949 ± 0.003 Å
• c: 7.8492 ± 0.0013 Å
• α: 90°
• β: 90.778 ± 0.002°
• γ: 90°
• Cell volume: 1988 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0638
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0669
• Weighted residual factors for all reflections included in the refinement: 0.0773
• 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