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Information card for entry 7240998
Preview
| Coordinates | 7240998.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C50 H28 F8 I4 N2 O2 |
|---|---|
| Calculated formula | C50 H28 F8 I4 N2 O2 |
| SMILES | Ic1c(F)c(F)c(I)c(F)c1F.Ic1c(F)c(F)c(I)c(F)c1F.O=n1ccc(c2ccccc2)cc1.O=n1ccc(c2ccccc2)cc1.c12c3c4c(c1cccc2ccc3)cccc4 |
| Title of publication | Locked guest PAHs by soft–cavity–type host assembled via halogen bond to form luminescent cocrystals |
| Authors of publication | Wu, Wen Xin; Wang, Hui; Jin, Wei Jun |
| Journal of publication | CrystEngComm |
| Year of publication | 2020 |
| a | 11.5999 ± 0.0007 Å |
| b | 12.8903 ± 0.0008 Å |
| c | 17.2206 ± 0.001 Å |
| α | 69.005 ± 0.005° |
| β | 75.36 ± 0.005° |
| γ | 84.308 ± 0.005° |
| Cell volume | 2325.8 ± 0.3 Å3 |
| Cell temperature | 271 ± 2 K |
| Ambient diffraction temperature | 271 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0664 |
| Residual factor for significantly intense reflections | 0.0386 |
| Weighted residual factors for significantly intense reflections | 0.0751 |
| Weighted residual factors for all reflections included in the refinement | 0.0903 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| 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 |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7240998.cif |
| 254824 | 2020-08-05 | cif/ Adding structures of 7240997, 7240998, 7240999, 7241000, 7241001, 7241002 via cif-deposit CGI script. |
7240998.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.