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Information card for entry 1549236
Preview
| Coordinates | 1549236.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H22 B Br2 N |
|---|---|
| Calculated formula | C27 H22 B Br2 N |
| SMILES | N1(c2c(c3c(B1c1ccccc1)cc(Br)cc3)ccc(Br)c2)c1c(C)cc(cc1C)C |
| Title of publication | 9,10-Azaboraphenanthrene-containing small molecules and conjugated polymers: synthesis and their application in chemodosimeters for the ratiometric detection of fluoride ions. |
| Authors of publication | Zhang, Weidong; Li, Guoping; Xu, Letian; Zhuo, Yue; Wan, Wenming; Yan, Ni; He, Gang |
| Journal of publication | Chemical science |
| Year of publication | 2018 |
| Journal volume | 9 |
| Journal issue | 19 |
| Pages of publication | 4444 - 4450 |
| a | 11.269 ± 0.0004 Å |
| b | 7.3358 ± 0.0003 Å |
| c | 14.2605 ± 0.0005 Å |
| α | 90° |
| β | 101.418 ± 0.001° |
| γ | 90° |
| Cell volume | 1155.54 ± 0.07 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0304 |
| Residual factor for significantly intense reflections | 0.0271 |
| Weighted residual factors for significantly intense reflections | 0.0646 |
| Weighted residual factors for all reflections included in the refinement | 0.0664 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1549236.cif |
| 228743 | 2019-11-17 | cif/ Updating files of 1549236 Original log message: Adding full bibliography for 1549236.cif. |
1549236.cif |
| 207272 | 2018-04-10 | cif/ Adding structures of 1549236 via cif-deposit CGI script. |
1549236.cif |
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Users of the data should acknowledge the original authors of the
structural data.