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Information card for entry 4003889
Preview
| Coordinates | 4003889.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C54 H65 N5 O2 S5 |
|---|---|
| Calculated formula | C54 H65 N5 O2 S5 |
| Title of publication | Radically Tunable n-Type Organic Semiconductor via Polymorph Control |
| Authors of publication | Davies, Daniel William; Park, Sang Kyu; Kafle, Prapti; Chung, Hyunjoong; Yuan, Dafei; Strzalka, Joseph W.; Mannsfeld, Stefan C. B.; Wang, SuYin Grass; Chen, Yu-Sheng; Gray, Danielle L.; Zhu, Xiaozhang; Diao, Ying |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2021 |
| a | 50.528 ± 0.007 Å |
| b | 10.1868 ± 0.0012 Å |
| c | 24.059 ± 0.003 Å |
| α | 90° |
| β | 113.034 ± 0.002° |
| γ | 90° |
| Cell volume | 11396 ± 3 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0848 |
| Residual factor for significantly intense reflections | 0.0766 |
| Weighted residual factors for significantly intense reflections | 0.2374 |
| Weighted residual factors for all reflections included in the refinement | 0.2507 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.41328 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 263188 (current) | 2021-03-20 | cif/ Adding structures of 4003889 via cif-deposit CGI script. |
4003889.cif |
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Users of the data should acknowledge the original authors of the
structural data.