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Information card for entry 7228400
Preview
| Coordinates | 7228400.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C26 H32 N6 S2 |
|---|---|
| Calculated formula | C26 H32 N6 S2 |
| SMILES | s1c(c2c3nnn(c3c(c3nnn(c23)CCCCCC)c2sccc2)CCCCCC)ccc1 |
| Title of publication | Can time-dependent density functional theory predict intersystem crossing in organic chromophores? A case study on benzo(bis)-X-diazole based donor‒acceptor‒donor type molecules |
| Authors of publication | Tam, Teck Lip Dexter; Lin, Ting Ting; Chua, Ming Hui |
| Journal of publication | Phys. Chem. Chem. Phys. |
| Year of publication | 2017 |
| a | 20.6046 ± 0.0008 Å |
| b | 5.8783 ± 0.0002 Å |
| c | 20.9113 ± 0.0008 Å |
| α | 90° |
| β | 97.134 ± 0.002° |
| γ | 90° |
| Cell volume | 2513.17 ± 0.16 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100.03 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 | 0.0607 |
| Residual factor for significantly intense reflections | 0.0498 |
| Weighted residual factors for significantly intense reflections | 0.1215 |
| Weighted residual factors for all reflections included in the refinement | 0.127 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.115 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 197595 (current) | 2017-06-07 | cif/ Adding structures of 7228399, 7228400, 7228401 via cif-deposit CGI script. |
7228400.cif |
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Users of the data should acknowledge the original authors of the
structural data.