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Information card for entry 2241285
Preview
| Coordinates | 2241285.cif |
|---|---|
| Structure factors | 2241285.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 9,10-Bis(1,3-dithiol-2-ylidene)-9,10-dihydroanthracene |
|---|---|
| Formula | C20 H12 S4 |
| Calculated formula | C20 H12 S4 |
| SMILES | S1C=CSC1=C1c2ccccc2C(c2ccccc12)=C1SC=CS1 |
| Title of publication | Crystal structure of 9,10-bis(1,3-dithiol-2-ylidene)-9,10-dihydroanthracene |
| Authors of publication | Ren, Yi; Lee, Semin; Bertke, Jeffery A.; Moore, Jeffrey S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 12 |
| Pages of publication | 1475 - 1479 |
| a | 11.2759 ± 0.0003 Å |
| b | 7.6073 ± 0.0002 Å |
| c | 19.5596 ± 0.0005 Å |
| α | 90° |
| β | 97.313 ± 0.001° |
| γ | 90° |
| Cell volume | 1664.16 ± 0.08 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0295 |
| Residual factor for significantly intense reflections | 0.0254 |
| Weighted residual factors for significantly intense reflections | 0.0593 |
| Weighted residual factors for all reflections included in the refinement | 0.0614 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241285.cif 2241285.hkl |
| 181913 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/12. |
2241285.cif 2241285.hkl |
| 170169 | 2015-11-07 | cif/ hkl/ Adding structures of 2241285 via cif-deposit CGI script. |
2241285.cif 2241285.hkl |
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Users of the data should acknowledge the original authors of the
structural data.