Information card for entry 4026786

Structure parameters

• Formula: C29 H19 B Br4 F2 N2 S2
• Calculated formula: C29 H19 B Br4 F2 N2 S2
• SMILES: [B]1(F)(F)[n]2c(c(Br)c(Br)c2=C(c2c(Br)c(Br)c(n12)Sc1ccc(cc1)C)c1ccccc1)Sc1ccc(cc1)C
• 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: 19.356 ± 0.002 Å
• b: 27.471 ± 0.003 Å
• c: 5.689 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3025 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 32
• Hermann-Mauguin space group symbol: P b a 2
• Hall space group symbol: P 2 -2ab
• Residual factor for all reflections: 0.1053
• Residual factor for significantly intense reflections: 0.0691
• Weighted residual factors for significantly intense reflections: 0.1624
• Weighted residual factors for all reflections included in the refinement: 0.184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No