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Information card for entry 4513635
Preview
| Coordinates | 4513635.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H10 Br2 F4 |
|---|---|
| Calculated formula | C22 H10 Br2 F4 |
| SMILES | c1(Br)c(c(c(c(c1F)F)Br)F)F.c1cc2cccc3ccc4cccc1c4c23 |
| Title of publication | Phosphorescent π-Hole···π Bonding Cocrystals of Pyrene with Halo-perfluorobenzenes (F, Cl, Br, I) |
| Authors of publication | Pang, Xue; Wang, Hui; Wang, Weizhou; Jin, Wei Jun |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 10 |
| Pages of publication | 4938 |
| a | 7.046 ± 0.004 Å |
| b | 8.334 ± 0.004 Å |
| c | 8.623 ± 0.005 Å |
| α | 116.29 ± 0.008° |
| β | 90.15 ± 0.009° |
| γ | 102.722 ± 0.009° |
| Cell volume | 439.9 ± 0.4 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0495 |
| Residual factor for significantly intense reflections | 0.0422 |
| Weighted residual factors for significantly intense reflections | 0.095 |
| Weighted residual factors for all reflections included in the refinement | 0.0984 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4513635.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4513635.cif |
| 170038 | 2015-11-06 | cif/ Updating files of 4513628, 4513629, 4513630, 4513631, 4513632, 4513633, 4513634, 4513635 Original log message: Adding full bibliography for 4513628--4513635.cif. |
4513635.cif |
| 158255 | 2015-09-24 | cif/ Adding structures of 4513628, 4513629, 4513630, 4513631, 4513632, 4513633, 4513634, 4513635 via cif-deposit CGI script. |
4513635.cif |
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Users of the data should acknowledge the original authors of the
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