Information card for entry 4036899

Structure parameters

• Formula: C23 H13 B Br2 F2 N2 S2
• Calculated formula: C23 H13 B Br2 F2 N2 S2
• SMILES: c1ccc(s1)c1c(Br)cc2C(=c3cc(Br)c(c4cccs4)[n]3[B](F)(F)n12)c1ccccc1
• Title of publication: Regioselective and Stepwise Syntheses of Functionalized BODIPY Dyes through Palladium-Catalyzed Cross-Coupling Reactions and Direct C-H Arylations.
• Authors of publication: Feng, Zeya; Jiao, Lijuan; Feng, Yuanmei; Yu, Changjiang; Chen, Na; Wei, Yun; Mu, Xiaolong; Hao, Erhong
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 15
• Pages of publication: 6281 - 6291
• a: 10.6284 ± 0.0009 Å
• b: 21.6227 ± 0.0018 Å
• c: 9.5074 ± 0.0008 Å
• α: 90°
• β: 94.685 ± 0.001°
• γ: 90°
• Cell volume: 2177.6 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1245
• Residual factor for significantly intense reflections: 0.0986
• Weighted residual factors for significantly intense reflections: 0.2783
• Weighted residual factors for all reflections included in the refinement: 0.3017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No