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Information card for entry 4127616
Preview
| Coordinates | 4127616.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H10 O2 S |
|---|---|
| Calculated formula | C14 H10 O2 S |
| SMILES | S(=O)(=O)(C#Cc1ccccc1)c1ccccc1 |
| Title of publication | Three-Component Regio- and Stereoselective Polymerizations toward Functional Chalcogen-Rich Polymers with AIE-Activities. |
| Authors of publication | Gao, Qingqing; Xiong, Ling-Hong; Han, Ting; Qiu, Zijie; He, Xuewen; Sung, Herman H. Y.; Kwok, Ryan T. K.; Williams, Ian D.; Lam, Jacky W. Y.; Tang, Ben Zhong |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2019 |
| Journal volume | 141 |
| Journal issue | 37 |
| Pages of publication | 14712 - 14719 |
| a | 11.1215 ± 0.0002 Å |
| b | 14.9694 ± 0.0002 Å |
| c | 28.8591 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4804.53 ± 0.13 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 4 |
| 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 | 0.033 |
| Residual factor for significantly intense reflections | 0.0293 |
| Weighted residual factors for significantly intense reflections | 0.0795 |
| Weighted residual factors for all reflections included in the refinement | 0.082 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4127616.cif |
| 220822 | 2019-11-02 | cif/ Adding structures of 4127616 via cif-deposit CGI script. |
4127616.cif |
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Users of the data should acknowledge the original authors of the
structural data.