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Information card for entry 4135621
Preview
| Coordinates | 4135621.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C29 H22 N4 O2 S |
|---|---|
| Calculated formula | C29 H22 N4 O2 S |
| SMILES | c1(c2ccccc2OC)nc(c2c(cccc2)OC)nn1c1ccc(cc1)c1nc2c(cccc2)s1 |
| Title of publication | Deferasirox (ExJade): An FDA-Approved AIEgen Platform with Unique Photophysical Properties. |
| Authors of publication | Sedgwick, Adam C.; Yan, Kai-Cheng; Mangel, Daniel N.; Shang, Ying; Steinbrueck, Axel; Han, Hai-Hao; Brewster, 2nd, James T; Hu, Xi-Le; Snelson, Dylan W.; Lynch, Vincent M.; Tian, He; He, Xiao-Peng; Sessler, Jonathan L. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2021 |
| Journal volume | 143 |
| Journal issue | 3 |
| Pages of publication | 1278 - 1283 |
| a | 20.0963 ± 0.0018 Å |
| b | 14.6995 ± 0.0014 Å |
| c | 8.0035 ± 0.0007 Å |
| α | 90° |
| β | 94.679 ± 0.005° |
| γ | 90° |
| Cell volume | 2356.4 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0537 |
| Residual factor for significantly intense reflections | 0.038 |
| Weighted residual factors for significantly intense reflections | 0.0938 |
| Weighted residual factors for all reflections included in the refinement | 0.1006 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4135621.cif |
| 261486 | 2021-02-04 | cif/ Adding structures of 4135621 via cif-deposit CGI script. |
4135621.cif |
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Users of the data should acknowledge the original authors of the
structural data.