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Information card for entry 1559383
Preview
| Coordinates | 1559383.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 9-octyl-BTNT |
|---|---|
| Formula | C26 H26 S2 |
| Calculated formula | C26 H26 S2 |
| SMILES | s1c2c(sc3cc4ccc(cc4cc23)CCCCCCCC)c2ccccc12 |
| Title of publication | Regioisomeric Control of Layered Crystallinity in Solution-Processable Organic Semiconductors |
| Authors of publication | Inoue, Satoru; Higashino, Toshiki; Arai, Shunto; Kumai, Reiji; MATSUI, Hiroyuki; Tsuzuki, Seiji; Horiuchi, Sachio; Hasegawa, Tatsuo |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| a | 6.1144 ± 0.0003 Å |
| b | 7.948 ± 0.0005 Å |
| c | 44.66 ± 0.002 Å |
| α | 87.923 ± 0.005° |
| β | 89.367 ± 0.004° |
| γ | 89.762 ± 0.005° |
| Cell volume | 2168.8 ± 0.2 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 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 | 0.1414 |
| Residual factor for significantly intense reflections | 0.0763 |
| Weighted residual factors for significantly intense reflections | 0.1905 |
| Weighted residual factors for all reflections included in the refinement | 0.2374 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.951 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1559383.cif |
| 258482 | 2020-10-20 | cif/ Adding structures of 1559382, 1559383, 1559384, 1559385 via cif-deposit CGI script. |
1559383.cif |
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Users of the data should acknowledge the original authors of the
structural data.