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Information card for entry 2242483
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| Coordinates | 2242483.cif |
|---|---|
| Structure factors | 2242483.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 3,3-Diphenyl-2-[4-(pyren-1-yl)phenyl]acrylonitrile |
|---|---|
| Formula | C37 H23 N |
| Calculated formula | C37 H23 N |
| SMILES | N#CC(=C(c1ccccc1)c1ccccc1)c1ccc(cc1)c1ccc2ccc3cccc4ccc1c2c34 |
| Title of publication | Synthesis, crystal structure and aggregation-induced emission of a new pyrene-based compound, 3,3-diphenyl-2-[4-(pyren-1-yl)phenyl]acrylonitrile |
| Authors of publication | Miao, Bao-Xi; Tang, Xin-Xue; Zhang, Li-Fang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 5 |
| Pages of publication | 638 - 641 |
| a | 9.2277 ± 0.0002 Å |
| b | 10.6445 ± 0.0003 Å |
| c | 14.639 ± 0.002 Å |
| α | 105.169 ± 0.002° |
| β | 94.806 ± 0.002° |
| γ | 113.255 ± 0.002° |
| Cell volume | 1246.35 ± 0.18 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 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 | 0.0404 |
| Residual factor for significantly intense reflections | 0.0351 |
| Weighted residual factors for significantly intense reflections | 0.1004 |
| Weighted residual factors for all reflections included in the refinement | 0.1042 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 207566 (current) | 2018-04-30 | cif/ hkl/ Adding structures of 2242483 via cif-deposit CGI script. |
2242483.cif 2242483.hkl |
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Users of the data should acknowledge the original authors of the
structural data.