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Information card for entry 1545332
Preview
| Coordinates | 1545332.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C29 H18 S2 |
|---|---|
| Calculated formula | C29 H18 S2 |
| SMILES | S(C)c1c(c2c3c4c(ccc3)ccc3c4c4c2c2ccccc2Sc4cc3)cccc1 |
| Title of publication | Synthesis, Structures, and Optoelectronic Properties of Pyrene-Fused Thioxanthenes. |
| Authors of publication | Zhang, Shiqian; Liu, Zhiqiang; Fang, Qi |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 6 |
| Pages of publication | 1382 - 1385 |
| a | 11.4244 ± 0.0008 Å |
| b | 12.1615 ± 0.0008 Å |
| c | 15.7616 ± 0.0011 Å |
| α | 90° |
| β | 106.018 ± 0.001° |
| γ | 90° |
| Cell volume | 2104.9 ± 0.3 Å3 |
| Cell temperature | 300 ± 2 K |
| Ambient diffraction temperature | 300 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0928 |
| Residual factor for significantly intense reflections | 0.0512 |
| Weighted residual factors for significantly intense reflections | 0.1407 |
| Weighted residual factors for all reflections included in the refinement | 0.1557 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.981 |
| 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. |
1545332.cif |
| 194884 | 2017-04-04 | cif/ Updating files of 1545331, 1545332, 1545333, 1545334, 1545335, 1545336, 1545337 Original log message: Adding full bibliography for 1545331--1545337.cif. |
1545332.cif |
| 192677 | 2017-03-02 | cif/ Adding structures of 1545332 via cif-deposit CGI script. |
1545332.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.