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Information card for entry 1550696
Preview
| Coordinates | 1550696.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C25 H22 I N3 O S2 |
|---|---|
| Calculated formula | C25 H24 I N3 O S2 |
| SMILES | s1c(nc2c1cccc2)c1c(OC(=S)N(C)C)c(/C=C/c2cc[n+](cc2)C)cc(C)c1.[I-] |
| Title of publication | Evaluation of HOCl-generating anticancer agents by an ultrasensitive dual-mode fluorescent probe |
| Authors of publication | Shi, Donglei; Chen, Shuqiang; Dong, Biao; Zhang, Yanhui; Sheng, Chunquan; James, Tony D.; Guo, Yuan |
| Journal of publication | Chemical Science |
| Year of publication | 2019 |
| a | 13.4772 ± 0.0013 Å |
| b | 20.032 ± 0.002 Å |
| c | 20.904 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5643.6 ± 1 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296.15 K |
| Number of distinct elements | 6 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0843 |
| Residual factor for significantly intense reflections | 0.0535 |
| Weighted residual factors for significantly intense reflections | 0.1346 |
| Weighted residual factors for all reflections included in the refinement | 0.1523 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213943 (current) | 2019-03-05 | cif/ Adding structures of 1550692, 1550693, 1550694, 1550695, 1550696, 1550697, 1550698, 1550699, 1550700 via cif-deposit CGI script. |
1550696.cif |
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Users of the data should acknowledge the original authors of the
structural data.