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Information card for entry 4001111
Preview
| Coordinates | 4001111.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H10 S4 |
|---|---|
| Calculated formula | C22 H10 S4 |
| SMILES | c1cc2c(s1)c1sccc1c1c2cc2c(c1)c1ccsc1c1c2ccs1 |
| Title of publication | Two-Dimensional Structural Motif in Thienoacene Semiconductors: Synthesis, Structure, and Properties of Tetrathienoanthracene Isomers |
| Authors of publication | Brusso, Jaclyn L.; Hirst, Oliver D.; Dadvand, Afshin; Ganesan, Srinivasan; Cicoira, Fabio; Robertson, Craig M.; Oakley, Richard T.; Rosei, Federico; Perepichka, Dmitrii F. |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2008 |
| Journal volume | 20 |
| Journal issue | 7 |
| Pages of publication | 2484 |
| a | 12.3815 ± 0.0014 Å |
| b | 5.257 ± 0.0006 Å |
| c | 12.7975 ± 0.0015 Å |
| α | 90° |
| β | 97.753 ± 0.002° |
| γ | 90° |
| Cell volume | 825.37 ± 0.16 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 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 | 0.0612 |
| Residual factor for significantly intense reflections | 0.0553 |
| Weighted residual factors for significantly intense reflections | 0.1349 |
| Weighted residual factors for all reflections included in the refinement | 0.1392 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301811 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/00/ Each referenced PubChem compound corresponds to the full crystal structure. |
4001111.cif |
| 178377 | 2016-03-21 | cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00. |
4001111.cif |
| 120073 | 2014-07-11 | Adding DOIs to range 4/00 structures. | 4001111.cif |
| 41858 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4001111 via cif-deposit CGI script. |
4001111.cif |
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