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Information card for entry 4035715
Preview
| Coordinates | 4035715.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2,8-Bis(1-methyl-phenoxazin-10-yl)dibenzothiophene-S,S-dioxide |
|---|---|
| Formula | C38 H26 N2 O4 S |
| Calculated formula | C38 H26 N2 O4 S |
| SMILES | S1(=O)(=O)c2ccc(N3c4c(cccc4Oc4c3cccc4)C)cc2c2cc(N3c4c(cccc4Oc4c3cccc4)C)ccc12 |
| Title of publication | Bond Rotations and Heteroatom Effects in Donor-Acceptor-Donor Molecules: Implications for Thermally Activated Delayed Fluorescence and Room Temperature Phosphorescence. |
| Authors of publication | Ward, Jonathan S.; Nobuyasu, Roberto S.; Fox, Mark A.; Batsanov, Andrei S.; Santos, Jose; Dias, Fernando B.; Bryce, Martin R. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2018 |
| Journal volume | 83 |
| Journal issue | 23 |
| Pages of publication | 14431 - 14442 |
| a | 10.4124 ± 0.0005 Å |
| b | 12.8726 ± 0.0006 Å |
| c | 12.8871 ± 0.0006 Å |
| α | 113.293 ± 0.0017° |
| β | 105.355 ± 0.0018° |
| γ | 103.086 ± 0.0018° |
| Cell volume | 1418.97 ± 0.12 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 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 | 0.0734 |
| Residual factor for significantly intense reflections | 0.0466 |
| Weighted residual factors for significantly intense reflections | 0.1048 |
| Weighted residual factors for all reflections included in the refinement | 0.1154 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| 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 |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4035715.cif |
| 227163 | 2019-11-11 | cif/ Adding structures of 4035714, 4035715 via cif-deposit CGI script. |
4035715.cif |
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Users of the data should acknowledge the original authors of the
structural data.