Information card for entry 4036900

Structure parameters

• Formula: C17 H15 B Br2 F2 N2 S
• Calculated formula: C17 H15 B Br2 F2 N2 S
• SMILES: [B]1(F)(F)[n]2c(c(c(c2=Cc2c(c(Br)c(Br)n12)c1cccs1)C)CC)C
• 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: 8.09 ± 0.0003 Å
• b: 9.7183 ± 0.0004 Å
• c: 12.1016 ± 0.0004 Å
• α: 77.095 ± 0.002°
• β: 88.672 ± 0.002°
• γ: 80.609 ± 0.002°
• Cell volume: 914.89 ± 0.06 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0903
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1645
• Weighted residual factors for all reflections included in the refinement: 0.1873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No