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Information card for entry 1564197
Preview
| Coordinates | 1564197.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H12 N2 |
|---|---|
| Calculated formula | C19 H12 N2 |
| SMILES | n1(c2ccccc2c2c1cccc2)c1ccc(cc1)C#N |
| 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 | 8.1748 ± 0.0006 Å |
| b | 8.6077 ± 0.0004 Å |
| c | 20.3539 ± 0.0016 Å |
| α | 91.552 ± 0.005° |
| β | 91.094 ± 0.006° |
| γ | 104.842 ± 0.005° |
| Cell volume | 1383.43 ± 0.17 Å3 |
| Cell temperature | 110 ± 3 K |
| Ambient diffraction temperature | 110 ± 3 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1074 |
| Residual factor for significantly intense reflections | 0.0891 |
| Weighted residual factors for significantly intense reflections | 0.199 |
| Weighted residual factors for all reflections included in the refinement | 0.2084 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.191 |
| 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 |
|---|---|---|---|
| 267604 (current) | 2021-07-17 | cif/ Adding structures of 1564197 via cif-deposit CGI script. |
1564197.cif |
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Users of the data should acknowledge the original authors of the
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