Information card for entry 4036897

Structure parameters

• Formula: C49 H43 B Br2 F2 N2 P2 Pd
• Calculated formula: C49 H43 B Br2 F2 N2 P2 Pd
• SMILES: [B]1(F)(F)[n]2c(c(Br)cc2=Cc2c(c(c(C)n12)CC)C)[Pd](Br)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)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: 13.8918 ± 0.0016 Å
• b: 21.385 ± 0.002 Å
• c: 15.38 ± 0.0018 Å
• α: 90°
• β: 98.78 ± 0.002°
• γ: 90°
• Cell volume: 4515.5 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1469
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.1394
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No