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Information card for entry 7234460
Preview
| Coordinates | 7234460.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C25.5 H16.5 Cl1.5 O2 S2 |
|---|---|
| Calculated formula | C25.5 H16.5 Cl1.5 O2 S2 |
| SMILES | c12ccccc1C1(c3ccccc3S2(=O)=O)c2ccccc2Sc2ccccc12.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 | 8.9757 ± 0.0002 Å |
| b | 9.3007 ± 0.0002 Å |
| c | 13.5937 ± 0.0003 Å |
| α | 101.458 ± 0.001° |
| β | 97.316 ± 0.001° |
| γ | 106.577 ± 0.001° |
| Cell volume | 1045.31 ± 0.04 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0432 |
| Residual factor for significantly intense reflections | 0.0359 |
| Weighted residual factors for significantly intense reflections | 0.0839 |
| Weighted residual factors for all reflections included in the refinement | 0.093 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| 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 |
|---|---|---|---|
| 292638 (current) | 2024-06-28 | cif/7: Fixing Z values and formulae |
7234460.cif |
| 219157 | 2019-10-08 | cif/ Adding structures of 7234460, 7234461, 7234462, 7234463, 7234464 via cif-deposit CGI script. |
7234460.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.