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Information card for entry 7233580
Preview
| Coordinates | 7233580.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H13 Br2 N3 S2 |
|---|---|
| Calculated formula | C12 H13 Br2 N3 S2 |
| SMILES | Brc1sc2c3sc(Br)nc3n(c2n1)CCCCCC |
| Title of publication | Pyrrole[3,2-d:4,5-d']bisthiazole-bridged bis(naphthalene diimide)s as electron-transport materials |
| Authors of publication | Yulia A. Getmanenko; Sanjeev Singh; Bhupinder Sandhu; Cheng-Yin Wang; Tatiana Timofeeva; Bernard Kippelen; Seth R. Marder |
| Journal of publication | Journal of Materials Chemistry C |
| Year of publication | 2014 |
| Journal volume | 2 |
| Pages of publication | 124 - 131 |
| a | 8.3182 ± 0.0006 Å |
| b | 19.0237 ± 0.0012 Å |
| c | 10.5572 ± 0.0007 Å |
| α | 90° |
| β | 108.03 ± 0.001° |
| γ | 90° |
| Cell volume | 1588.57 ± 0.19 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0374 |
| Residual factor for significantly intense reflections | 0.0261 |
| Weighted residual factors for significantly intense reflections | 0.0643 |
| Weighted residual factors for all reflections included in the refinement | 0.0675 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| 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. |
7233580.cif |
| 217868 | 2019-08-30 | cif/ Adding structures of 7233580 via cif-deposit CGI script. |
7233580.cif |
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Users of the data should acknowledge the original authors of the
structural data.