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Information card for entry 4036897
Preview
Coordinates | 4036897.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C49 H43 B Br2 F2 N2 P2 Pd |
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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 Å3 |
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 |
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