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Information card for entry 4036241
Preview
Coordinates | 4036241.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C9 H2 B Cl5 F2 N2 |
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Calculated formula | C9 H2 B Cl5 F2 N2 |
SMILES | Clc1n2c(cc1Cl)C(Cl)=c1[n](c(Cl)c(Cl)c1)[B]2(F)F |
Title of publication | Stepwise Polychlorination of 8-Chloro-BODIPY and Regioselective Functionalization of 2,3,5,6,8-Pentachloro-BODIPY. |
Authors of publication | Zhao, Ning; Xuan, Sunting; Fronczek, Frank R.; Smith, Kevin M.; Vicente, M Graça H |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2015 |
Journal volume | 80 |
Journal issue | 16 |
Pages of publication | 8377 - 8383 |
a | 9.4931 ± 0.0004 Å |
b | 9.6953 ± 0.0004 Å |
c | 13.8865 ± 0.0006 Å |
α | 100.657 ± 0.003° |
β | 94.187 ± 0.002° |
γ | 94.041 ± 0.002° |
Cell volume | 1248.09 ± 0.09 Å3 |
Cell temperature | 160 ± 0.5 K |
Ambient diffraction temperature | 160 ± 0.5 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0631 |
Residual factor for significantly intense reflections | 0.0351 |
Weighted residual factors for significantly intense reflections | 0.0686 |
Weighted residual factors for all reflections included in the refinement | 0.0764 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4036241.html
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Users of the data should acknowledge the original authors of the
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