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Information card for entry 1545333
Preview
| Coordinates | 1545333.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H22 S2 |
|---|---|
| Calculated formula | C30 H22 S2 |
| SMILES | S(c1c(c2c3cccc4ccc5cccc(c2c2ccccc2SC)c5c34)cccc1)C |
| 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 | 12.2546 ± 0.0002 Å |
| b | 15.9304 ± 0.0002 Å |
| c | 12.3845 ± 0.0002 Å |
| α | 90° |
| β | 106.387 ± 0.001° |
| γ | 90° |
| Cell volume | 2319.5 ± 0.06 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0781 |
| Residual factor for significantly intense reflections | 0.0403 |
| Weighted residual factors for significantly intense reflections | 0.1042 |
| Weighted residual factors for all reflections included in the refinement | 0.115 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.947 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1545333.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. |
1545333.cif |
| 192678 | 2017-03-02 | cif/ Adding structures of 1545333 via cif-deposit CGI script. |
1545333.cif |
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Users of the data should acknowledge the original authors of the
structural data.