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Information card for entry 7056866
Preview
| Coordinates | 7056866.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H10 F3 I3 |
|---|---|
| Calculated formula | C22 H10 F3 I3 |
| SMILES | c1(c(c(c(F)c(c1F)I)I)F)I.c1cc2cccc3c2c2c(cc3)cccc12 |
| Title of publication | Effect of geometry factors on the priority of σ-hole⋯π and π-hole⋯π bond in phosphorescent cocrystals formed by pyrene or phenanthrene and trihaloperfluorobenzenes |
| Authors of publication | Li, Lili; Wu, Wen Xin; Liu, Zheng Fei; Jin, Wei Jun |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2018 |
| Journal volume | 42 |
| Journal issue | 13 |
| Pages of publication | 10633 |
| a | 5.1221 ± 0.0001 Å |
| b | 17.608 ± 0.0002 Å |
| c | 22.7903 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2055.46 ± 0.05 Å3 |
| Cell temperature | 285 ± 1 K |
| Ambient diffraction temperature | 285 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.0542 |
| Residual factor for significantly intense reflections | 0.0511 |
| Weighted residual factors for significantly intense reflections | 0.1382 |
| Weighted residual factors for all reflections included in the refinement | 0.1425 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7056866.cif |
| 230374 | 2019-11-17 | cif/ Updating files of 7056866, 7056867, 7056868, 7056869 Original log message: Adding full bibliography for 7056866--7056869.cif. |
7056866.cif |
| 204970 | 2018-01-09 | cif/ Adding structures of 7056866, 7056867, 7056868, 7056869 via cif-deposit CGI script. |
7056866.cif |
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Users of the data should acknowledge the original authors of the
structural data.