Information card for entry 4036901

Structure parameters

• Formula: C55 H44 B Br4 Cl3 F2 N2 P2 Pd
• Calculated formula: C55 H44 B Br4 Cl3 F2 N2 P2 Pd
• SMILES: Br[Pd](c1c(Br)cc2C(=c3cc(Br)c(Br)[n]3[B](F)(F)n12)c1c(cc(cc1C)C)C)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)(Cl)Cl
• 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: 17.7485 ± 0.0019 Å
• b: 10.5042 ± 0.0012 Å
• c: 30.002 ± 0.003 Å
• α: 90°
• β: 99.216 ± 0.002°
• γ: 90°
• Cell volume: 5521.2 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 9
• 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: 0.1118
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No