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Information card for entry 4036245
Preview
| Coordinates | 4036245.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C24.5 H15 B Cl2 F2 N2 S3 |
|---|---|
| Calculated formula | C24.5 H15 B Cl2 F2 N2 S3 |
| 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 | 10.411 ± 0.003 Å |
| b | 15.479 ± 0.004 Å |
| c | 28.81 ± 0.008 Å |
| α | 78.515 ± 0.01° |
| β | 89.442 ± 0.01° |
| γ | 89.434 ± 0.009° |
| Cell volume | 4549 ± 2 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 | 0.1696 |
| Residual factor for significantly intense reflections | 0.0879 |
| Weighted residual factors for significantly intense reflections | 0.1977 |
| Weighted residual factors for all reflections included in the refinement | 0.2447 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 234443 (current) | 2019-11-23 | cif/ Adding structures of 4036245 via cif-deposit CGI script. |
4036245.cif |
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Users of the data should acknowledge the original authors of the
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