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Information card for entry 7203145
Preview
| Coordinates | 7203145.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Dodecithiophene |
|---|---|
| Formula | C120 H170 S12 |
| Calculated formula | C120 H170 S12 |
| SMILES | c1cc(c(c2ccc(c3sc(cc3)c3sc(cc3CCCCCCCCCCCC)c3sc(c(c3)CCCCCCCCCCCC)c3sc(cc3)c3sc(c4sc(c5sc(c6sc(c7ccc(c8c(ccs8)CCCCCCCCCCCC)s7)cc6)c(c5)CCCCCCCCCCCC)cc4CCCCCCCCCCCC)cc3)s2)s1)CCCCCCCCCCCC |
| Title of publication | The longest oligothiophene ever examined by X-ray structure analysis |
| Authors of publication | Azumi, Reiko; Mena-Osteritz, Elena; Boese, Roland; Benet-Buchholz, Jordi; Bäuerle, Peter |
| Journal of publication | Journal of Materials Chemistry |
| Year of publication | 2006 |
| Journal volume | 16 |
| Journal issue | 8 |
| Pages of publication | 728 |
| a | 9.617 ± 0.003 Å |
| b | 13.895 ± 0.003 Å |
| c | 21.695 ± 0.006 Å |
| α | 87.83 ± 0.011° |
| β | 84.549 ± 0.009° |
| γ | 72.903 ± 0.01° |
| Cell volume | 2758.3 ± 1.3 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.1777 |
| Residual factor for significantly intense reflections | 0.063 |
| Weighted residual factors for significantly intense reflections | 0.1135 |
| Weighted residual factors for all reflections included in the refinement | 0.1445 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.796 |
| 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. |
7203145.cif |
| 180362 | 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 7/20/31. |
7203145.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7203145.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7203145.cif |
| 1504 | 2010-09-08 | cif/7/ Adding data extracted from RSC 2005 and 2006 year publications. |
7203145.cif |
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