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Information card for entry 4514065
Preview
| Coordinates | 4514065.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H10 O3 S2 |
|---|---|
| Calculated formula | C18 H10 O3 S2 |
| SMILES | s1ccc2sc(cc12)C(=O)c1cc2ccccc2cc1C(=O)O |
| Title of publication | Asymmetric Alkylthienyl Thienoacenes Derived from Anthra[2,3-b]thieno[2,3-d]thiophene for Solution-Processable Organic Semiconductors. |
| Authors of publication | Ogawa, Yuta; Yamamoto, Kazuhiro; Miura, Chiyo; Tamura, Shigeki; Saito, Mitsuki; Mamada, Masashi; Kumaki, Daisuke; Tokito, Shizuo; Katagiri, Hiroshi |
| Journal of publication | ACS applied materials & interfaces |
| Year of publication | 2017 |
| Journal volume | 9 |
| Journal issue | 11 |
| Pages of publication | 9902 - 9909 |
| a | 5.4841 ± 0.0001 Å |
| b | 12.2105 ± 0.0003 Å |
| c | 12.4889 ± 0.0003 Å |
| α | 63.407 ± 0.002° |
| β | 84.94 ± 0.002° |
| γ | 89.691 ± 0.002° |
| Cell volume | 744.37 ± 0.03 Å3 |
| Cell temperature | 93 K |
| Ambient diffraction temperature | 93 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0349 |
| Residual factor for significantly intense reflections | 0.0339 |
| Weighted residual factors for significantly intense reflections | 0.1032 |
| Weighted residual factors for all reflections included in the refinement | 0.1045 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.117 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4514065.cif |
| 194773 | 2017-04-04 | cif/ Updating files of 4514065 Original log message: Adding full bibliography for 4514065.cif. |
4514065.cif |
| 194296 | 2017-03-17 | cif/ Adding structures of 4514065 via cif-deposit CGI script. |
4514065.cif |
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Users of the data should acknowledge the original authors of the
structural data.