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Information card for entry 7234463
Preview
| Coordinates | 7234463.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C31 H21 Cl6 N3 |
|---|---|
| Calculated formula | C31 H21 Cl6 N3 |
| SMILES | C12(c3cccnc3c3c1cccn3)c1ccccc1N(c1ccccc21)c1ccccc1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl |
| Title of publication | Properties modulation of organic semi-conductors based on a donor-spiro-acceptor (D-spiro-A) molecular design: new host materials for efficient sky-blue PhOLEDs |
| Authors of publication | Maxime Romain; Denis Tondelier; Olivier Jeannin; Bernard Geffroy; Joelle Rault-Berthelot; Cyril Poriel |
| Journal of publication | Journal of Materials Chemistry C |
| Year of publication | 2015 |
| Journal volume | 3 |
| Pages of publication | 9701 - 9713 |
| a | 7.7816 ± 0.0005 Å |
| b | 17.2667 ± 0.0011 Å |
| c | 21.65 ± 0.0013 Å |
| α | 90° |
| β | 92.164 ± 0.003° |
| γ | 90° |
| Cell volume | 2906.9 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0632 |
| Residual factor for significantly intense reflections | 0.0446 |
| Weighted residual factors for significantly intense reflections | 0.1185 |
| Weighted residual factors for all reflections included in the refinement | 0.1324 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| 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. |
7234463.cif |
| 219157 | 2019-10-08 | cif/ Adding structures of 7234460, 7234461, 7234462, 7234463, 7234464 via cif-deposit CGI script. |
7234463.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.