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Information card for entry 4513629
Preview
| Coordinates | 4513629.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H10 F6 |
|---|---|
| Calculated formula | C22 H10 F6 |
| SMILES | c1(c(c(F)c(c(c1F)F)F)F)F.c1cc2cccc3c2c2c(cc3)cccc12 |
| 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 | 6.8822 ± 0.0013 Å |
| b | 13.238 ± 0.002 Å |
| c | 9.2058 ± 0.0017 Å |
| α | 90° |
| β | 106.261 ± 0.003° |
| γ | 90° |
| Cell volume | 805.2 ± 0.2 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0413 |
| Residual factor for significantly intense reflections | 0.0352 |
| Weighted residual factors for significantly intense reflections | 0.0911 |
| Weighted residual factors for all reflections included in the refinement | 0.0951 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 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. |
4513629.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. |
4513629.cif |
| 158255 | 2015-09-24 | cif/ Adding structures of 4513628, 4513629, 4513630, 4513631, 4513632, 4513633, 4513634, 4513635 via cif-deposit CGI script. |
4513629.cif |
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Users of the data should acknowledge the original authors of the
structural data.