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Information card for entry 1564198
Preview
| Coordinates | 1564198.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H11 Br N2 |
|---|---|
| Calculated formula | C19 H11 Br N2 |
| SMILES | Brc1c(C#N)ccc(n2c3c(c4c2cccc4)cccc3)c1 |
| Title of publication | Modulating Room-Temperature Phosphorescence through the Synergistic Effect of Heavy-Atom Effect and Halogen Bonding |
| Authors of publication | Lai, Liming; Fang, Bing; Fan, Mingyu; Cheng, Wenyu; Yin, Meizhen |
| Journal of publication | The Journal of Physical Chemistry C |
| Year of publication | 2021 |
| a | 7.9695 ± 0.0002 Å |
| b | 8.9845 ± 0.0003 Å |
| c | 20.8803 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1495.07 ± 0.08 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 192.99 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.029 |
| Residual factor for significantly intense reflections | 0.0285 |
| Weighted residual factors for significantly intense reflections | 0.0747 |
| Weighted residual factors for all reflections included in the refinement | 0.075 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 267605 (current) | 2021-07-17 | cif/ Adding structures of 1564198 via cif-deposit CGI script. |
1564198.cif |
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