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Information card for entry 7236455
Preview
| Coordinates | 7236455.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C50 H41 N3 O2 S |
|---|---|
| Calculated formula | C50 H41 N3 O2 S |
| Title of publication | Thieno[3,4-c]pyrrole-4,6-dione as novel building block for host materials for red PhOLEDs |
| Authors of publication | Kautny, Paul; Zhao, Chenyang; Schopf, Dominik; Stöger, Berthold; Horkel, Ernst; Chen, Jiangshan; Ma, Dongge; Fröhlich, Johannes; Lumpi, Daniel |
| Journal of publication | Journal of Materials Chemistry C |
| Year of publication | 2017 |
| Journal volume | 5 |
| Journal issue | 8 |
| Pages of publication | 1997 |
| a | 16.1376 ± 0.0018 Å |
| b | 16.7578 ± 0.0019 Å |
| c | 15.9279 ± 0.0019 Å |
| α | 90° |
| β | 117.757 ± 0.003° |
| γ | 90° |
| Cell volume | 3811.7 ± 0.8 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1669 |
| Residual factor for significantly intense reflections | 0.0628 |
| Weighted residual factors for significantly intense reflections | 0.0523 |
| Weighted residual factors for all reflections included in the refinement | 0.0598 |
| Goodness-of-fit parameter for significantly intense reflections | 1.99 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.5 |
| 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 |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7236455.cif |
| 235544 | 2019-11-23 | cif/ Adding structures of 7236455 via cif-deposit CGI script. |
7236455.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
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.
Users of the data should acknowledge the original authors of the
structural data.