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Information card for entry 7116345
Preview
| Coordinates | 7116345.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C31 H21 N O2 S |
|---|---|
| Calculated formula | C31 H21 N O2 S |
| SMILES | C12(c3ccccc3S(=O)(=O)c3ccccc13)c1ccccc1N(c1ccccc21)c1ccccc1 |
| Title of publication | Spiro-configured phenyl acridine thioxanthene dioxide as a host for efficient PhOLEDs |
| Authors of publication | Maxime Romain; Denis Tondelier; Bernard Geffroy; Anna Shirinskaya; Olivier Jeannin; Joelle Rault-Berthelot; Cyril Poriel |
| Journal of publication | Chem.Commun. |
| Year of publication | 2015 |
| Journal volume | 51 |
| Pages of publication | 1313 |
| a | 8.8667 ± 0.0003 Å |
| b | 11.8588 ± 0.0003 Å |
| c | 15.4264 ± 0.0004 Å |
| α | 112.252 ± 0.001° |
| β | 95.204 ± 0.001° |
| γ | 94.286 ± 0.001° |
| Cell volume | 1484.57 ± 0.07 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0792 |
| Residual factor for significantly intense reflections | 0.0667 |
| Weighted residual factors for significantly intense reflections | 0.1868 |
| Weighted residual factors for all reflections included in the refinement | 0.194 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.111 |
| 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 |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7116345.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
7116345.cif |
| 129593 | 2015-01-13 | cif/ Adding structures of 7116345 via cif-deposit CGI script. |
7116345.cif |
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Users of the data should acknowledge the original authors of the
structural data.