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Information card for entry 7228745
Preview
| Coordinates | 7228745.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1ClPB-FA |
|---|---|
| Formula | C22 H10 Cl F5 |
| Calculated formula | C22 H10 Cl F5 |
| SMILES | Clc1c(F)c(F)c(F)c(F)c1F.c12c(cccc2)c2c3c1cccc3ccc2 |
| Title of publication | Interactions between haloperfluorobenzenes and fluoranthene in luminescent cocrystals from π–hole···π to σ–hole···π bonds |
| Authors of publication | Li, Li Li; Wang, Hui; Wang, Weizhou; Jin, Wei Jun |
| Journal of publication | CrystEngComm |
| Year of publication | 2017 |
| a | 7.5282 ± 0.0002 Å |
| b | 7.8131 ± 0.0002 Å |
| c | 28.2918 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1664.08 ± 0.08 Å3 |
| Cell temperature | 100.01 ± 0.1 K |
| Ambient diffraction temperature | 100.01 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.026 |
| Residual factor for significantly intense reflections | 0.0255 |
| Weighted residual factors for significantly intense reflections | 0.0639 |
| Weighted residual factors for all reflections included in the refinement | 0.0643 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.11 |
| Diffraction radiation probe | x-ray |
| 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. |
7228745.cif |
| 199014 | 2017-07-25 | cif/ Adding structures of 7228736, 7228737, 7228738, 7228739, 7228740, 7228741, 7228742, 7228743, 7228744, 7228745 via cif-deposit CGI script. |
7228745.cif |
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Users of the data should acknowledge the original authors of the
structural data.