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Information card for entry 4036238
Preview
Coordinates | 4036238.cif |
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Original paper (by DOI) | HTML |
Formula | C16 H9 B Cl4 F2 N2 O |
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Calculated formula | C16 H9 B Cl4 F2 N2 O |
SMILES | Clc1n2c(cc1Cl)C(=c1[n](c(Cl)c(Cl)c1)[B]2(F)F)c1ccc(OC)cc1 |
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 | 7.677 ± 0.003 Å |
b | 10.992 ± 0.004 Å |
c | 11.053 ± 0.001 Å |
α | 74.562 ± 0.011° |
β | 76.37 ± 0.02° |
γ | 84.892 ± 0.015° |
Cell volume | 873.4 ± 0.5 Å3 |
Cell temperature | 90 ± 0.5 K |
Ambient diffraction temperature | 90 ± 0.5 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 | 0.1468 |
Residual factor for significantly intense reflections | 0.0685 |
Weighted residual factors for significantly intense reflections | 0.1163 |
Weighted residual factors for all reflections included in the refinement | 0.1445 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
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/4036238.html
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