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Information card for entry 4108960
Preview
| Coordinates | 4108960.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | E,E-2,7-bis((2-phenyl)-ethenyl)-Benzo[2,1-b:3,4-b']dithiophene |
|---|---|
| Formula | C26 H18 S2 |
| Calculated formula | C26 H18 S2 |
| SMILES | c12c(cc(/C=C/c3ccccc3)s1)ccc1c2sc(c1)/C=C/c1ccccc1 |
| Title of publication | A "Kite" Shaped Styryl End-Capped Benzo[2,1-b:3,4-b']dithiophene with High Electrical Performances in Organic Thin Film Transistors |
| Authors of publication | Yahia Didane; Georg H. Mehl; Atsufumi Kumagai; Noriyuki Yoshimoto; Christine Videlot-Ackermann; Hugues Brisset |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2008 |
| Journal volume | 130 |
| Pages of publication | 17681 - 17683 |
| a | 6.9339 ± 0.0003 Å |
| b | 39.6898 ± 0.0005 Å |
| c | 7.2585 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1997.58 ± 0.11 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 62 |
| Hermann-Mauguin space group symbol | P n m a |
| Hall space group symbol | -P 2ac 2n |
| Residual factor for all reflections | 0.1034 |
| Residual factor for significantly intense reflections | 0.0483 |
| Weighted residual factors for significantly intense reflections | 0.0984 |
| Weighted residual factors for all reflections included in the refinement | 0.1288 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4108960.cif |
| 178835 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/89. |
4108960.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4108960.cif |
| 57465 | 2012-05-18 | cif/ Adding structures of 4108960 via cif-deposit CGI script. |
4108960.cif |
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Users of the data should acknowledge the original authors of the
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