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Information card for entry 1507486
Preview
| Coordinates | 1507486.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H30 O4 S6 |
|---|---|
| Calculated formula | C30 H30 O4 S6 |
| SMILES | s1c(c2sc3c(c2)C2(OCCO2)c2c3sc(SCCCC)c2)cc2c1c1sc(SCCCC)cc1C12OCCO1 |
| Title of publication | Cyclopentadithiophene (CPDT) dimer dication: bipolaron model for quaterthiophenes. |
| Authors of publication | Kozaki, M.; Yonezawa, Y.; Okada, K. |
| Journal of publication | Organic letters |
| Year of publication | 2002 |
| Journal volume | 4 |
| Journal issue | 25 |
| Pages of publication | 4535 - 4538 |
| a | 23.493 ± 0.002 Å |
| b | 5.3111 ± 0.0005 Å |
| c | 26.185 ± 0.002 Å |
| α | 90° |
| β | 115.918 ± 0.002° |
| γ | 90° |
| Cell volume | 2938.6 ± 0.4 Å3 |
| Cell temperature | 296.2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for significantly intense reflections | 0.0392 |
| Weighted residual factors for all reflections included in the refinement | 0.101 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.645 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1507486.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1507486.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1507486.cif |
| 54003 | 2012-04-20 | cif/ Adding structures of 1507486, 1507487 via cif-deposit CGI script. |
1507486.cif |
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Users of the data should acknowledge the original authors of the
structural data.