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Information card for entry 7224996
Preview
| Coordinates | 7224996.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | pyrene-1,3-diylbis(phenylmethanone) |
|---|---|
| Chemical name | 1,3 Dibenzoylpyrene |
| Formula | C30 H18 O2 |
| Calculated formula | C30 H18 O2 |
| SMILES | c1c(c2ccc3cccc4ccc(c1C(=O)c1ccccc1)c2c34)C(=O)c1ccccc1 |
| Title of publication | Crystallization induced green-yellow-orange emitters based on benzoylpyrenes |
| Authors of publication | Rajagopal, Shinaj K.; Reddy, V. Sivaranjana; Hariharan, Mahesh |
| Journal of publication | CrystEngComm |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 27 |
| Pages of publication | 5089 |
| a | 10.0326 ± 0.0003 Å |
| b | 10.6238 ± 0.0003 Å |
| c | 11.6287 ± 0.0004 Å |
| α | 94.489 ± 0.001° |
| β | 99.49 ± 0.002° |
| γ | 117.263 ± 0.001° |
| Cell volume | 1069.83 ± 0.06 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0503 |
| Residual factor for significantly intense reflections | 0.0408 |
| Weighted residual factors for significantly intense reflections | 0.1147 |
| Weighted residual factors for all reflections included in the refinement | 0.1292 |
| 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 |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7224996.cif |
| 185229 | 2016-08-07 | cif/ Updating files of 7224995, 7224996, 7224997, 7224998, 7224999, 7225000 Original log message: Adding full bibliography for 7224995--7225000.cif. |
7224996.cif |
| 182331 | 2016-04-28 | cif/ Adding structures of 7224995, 7224996, 7224997, 7224998, 7224999, 7225000 via cif-deposit CGI script. |
7224996.cif |
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Users of the data should acknowledge the original authors of the
structural data.