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Information card for entry 7205545
Preview
| Coordinates | 7205545.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C87 H84 S20 |
|---|---|
| Calculated formula | C87 H84 S20 |
| SMILES | c1(c2c(c(s1)c1sc(cc1)c1sc(cc1)c1sc(cc1CCCCCC)C)SC(S2)=C1Sc2c(c(c3ccc(s3)c3sc(cc3)c3sc(cc3CCCCCC)C)sc2c2sc(cc2)c2sc(cc2)c2sc(cc2CCCCCC)C)S1)c1sc(cc1)c1sc(cc1)c1sc(cc1CCCCCC)C.C(=S)=S |
| Title of publication | Electronic, redox and charge transport properties of an unusual hybrid structure: a bis(septithiophene) bridged by a fused tetrathiafulvalene (TTF) |
| Authors of publication | Wright, Iain A.; Skabara, Peter J.; Forgie, John C.; Kanibolotsky, Alexander L.; González, Blanca; Coles, Simon J.; Gambino, Salvatore; Samuel, Ifor D. W. |
| Journal of publication | Journal of Materials Chemistry |
| Year of publication | 2011 |
| Journal volume | 21 |
| Journal issue | 5 |
| Pages of publication | 1462 |
| a | 11.7929 ± 0.0002 Å |
| b | 12.7339 ± 0.0003 Å |
| c | 15.5721 ± 0.0004 Å |
| α | 82.895 ± 0.001° |
| β | 74.031 ± 0.002° |
| γ | 66.263 ± 0.002° |
| Cell volume | 2057.8 ± 0.09 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0702 |
| Residual factor for significantly intense reflections | 0.0532 |
| Weighted residual factors for significantly intense reflections | 0.1385 |
| Weighted residual factors for all reflections included in the refinement | 0.15 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7205545.cif |
| 180386 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/55. |
7205545.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7205545.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7205545.cif |
| 14930 | 2011-03-11 | ../uploads/cif-deposit/cod/cif Adding structures of 7205544, 7205545 via cif-deposit CGI script. |
7205545.cif |
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