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Information card for entry 1505300
Preview
| Coordinates | 1505300.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | beta(T3-T3) |
|---|---|
| Chemical name | 3,3'-bis(dithieno[3,2-b:2',3'-d]thiophene) |
| Formula | C16 H6 S6 |
| Calculated formula | C16 H6 S6 |
| SMILES | c1cc2c(s1)c1c(s2)c(cs1)c1csc2c1sc1c2scc1 |
| Title of publication | Planar beta-linked oligothiophenes based on thieno[3,2-b]thiophene and dithieno[3,2-b:2',3'-d]thiophene fused units. |
| Authors of publication | San Miguel, Lidaris; Porter, 3rd, William W; Matzger, Adam J. |
| Journal of publication | Organic letters |
| Year of publication | 2007 |
| Journal volume | 9 |
| Journal issue | 6 |
| Pages of publication | 1005 - 1008 |
| a | 11.677 ± 0.003 Å |
| b | 3.9584 ± 0.001 Å |
| c | 16.868 ± 0.004 Å |
| α | 90° |
| β | 108.18 ± 0.017° |
| γ | 90° |
| Cell volume | 740.8 ± 0.3 Å3 |
| Cell temperature | 295 K |
| Ambient diffraction temperature | 295 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 | 0.0641 |
| Residual factor for significantly intense reflections | 0.0475 |
| Weighted residual factors for significantly intense reflections | 0.1139 |
| Weighted residual factors for all reflections included in the refinement | 0.1228 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.093 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| 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. |
1505300.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1505300.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505300.cif |
| 45496 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 1505298, 1505299, 1505300 via cif-deposit CGI script. |
1505300.cif |
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Users of the data should acknowledge the original authors of the
structural data.