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Information card for entry 1565716
Preview
| Coordinates | 1565716.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (S)-1,3-Benzothiazol-2-yl-O-phenylthiocarbonate |
|---|---|
| Formula | C14 H9 N O2 S2 |
| Calculated formula | C14 H9 N O2 S2 |
| SMILES | s1c2ccccc2nc1SC(=O)Oc1ccccc1 |
| Title of publication | PiPo: random copolymers of C- with N-substituted glycines |
| Authors of publication | Wang, Siqi; Chen, Wanli; Ling, Jun |
| Journal of publication | Polymer Chemistry |
| Year of publication | 2022 |
| Journal volume | 13 |
| Journal issue | 3 |
| Pages of publication | 383 - 387 |
| a | 3.8839 ± 0.0015 Å |
| b | 15.124 ± 0.005 Å |
| c | 21.523 ± 0.009 Å |
| α | 90° |
| β | 93.662 ± 0.018° |
| γ | 90° |
| Cell volume | 1261.7 ± 0.8 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 170 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0318 |
| Residual factor for significantly intense reflections | 0.0274 |
| Weighted residual factors for significantly intense reflections | 0.0657 |
| Weighted residual factors for all reflections included in the refinement | 0.0686 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 272789 (current) | 2022-02-04 | cif/ Updating files of 1565716 Original log message: Adding full bibliography for 1565716.cif. |
1565716.cif |
| 271375 | 2021-12-14 | cif/ Adding structures of 1565716 via cif-deposit CGI script. |
1565716.cif |
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Users of the data should acknowledge the original authors of the
structural data.