Information card for entry 4026787

Structure parameters

• Formula: C43 H33 B Br2 F2 N2 S4
• Calculated formula: C43 H33 B Br2 F2 N2 S4
• SMILES: [B]1(F)(F)[n]2c(c(Br)c(c2=C(c2c(c(Br)c(n12)Sc1ccc(cc1)C)Sc1ccc(cc1)C)c1ccccc1)Sc1ccc(cc1)C)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: 12.6861 ± 0.0009 Å
• b: 13.9611 ± 0.001 Å
• c: 14.4382 ± 0.001 Å
• α: 62.897 ± 0.001°
• β: 79.707 ± 0.001°
• γ: 67.317 ± 0.001°
• Cell volume: 2100.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0729
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No