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Information card for entry 1520491
Preview
| Coordinates | 1520491.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C60 H74 N4 O4 |
|---|---|
| Calculated formula | C60 H74 N4 O4 |
| SMILES | O=C1N(C(=O)c2cc3cc4c5c(C(=C(C#N)C#N)c4cc3cc12)cc1cc2C(=O)N(C(=O)c2cc1c5)C[C@H](CCCCCC)CCCCCCCC)C[C@@H](CCCCCC)CCCCCCCC |
| Title of publication | Solution-Processable n-Type Organic Semiconductors Based on Angular-Shaped 2-(12H-Dibenzofluoren-12-ylidene)malononitrilediimide. |
| Authors of publication | Xia, Debin; Marszalek, Tomasz; Li, Mengmeng; Guo, Xin; Baumgarten, Martin; Pisula, Wojciech; Müllen, Klaus |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 12 |
| Pages of publication | 3074 - 3077 |
| a | 11.2497 ± 0.0008 Å |
| b | 12.373 ± 0.0009 Å |
| c | 20.0241 ± 0.0015 Å |
| α | 95.185 ± 0.002° |
| β | 106.067 ± 0.002° |
| γ | 94.622 ± 0.002° |
| Cell volume | 2651.1 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 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 | 0.3286 |
| Residual factor for significantly intense reflections | 0.1263 |
| Weighted residual factors for significantly intense reflections | 0.3364 |
| Weighted residual factors for all reflections included in the refinement | 0.4384 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301777 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure. |
1520491.cif |
| 140279 | 2015-07-05 | cif/ Updating files of 1520491 Original log message: Adding full bibliography for 1520491.cif. |
1520491.cif |
| 139018 | 2015-06-10 | cif/ Adding structures of 1520491 via cif-deposit CGI script. |
1520491.cif |
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Users of the data should acknowledge the original authors of the
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