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Information card for entry 1554062
Preview
| Coordinates | 1554062.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H15 F3 I3 O P |
|---|---|
| Calculated formula | C24 H15 F3 I3 O P |
| SMILES | Ic1c(F)c(I)c(F)c(I)c1F.P(=O)(c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Mechanochemical Production of Halogen-Bonded Solids Featuring P═O···I–C Motifs and Characterization via X-ray Diffraction, Solid-State Multinuclear Magnetic Resonance, and Density Functional Theory |
| Authors of publication | Xu, Yijue; Viger-Gravel, Jasmine; Korobkov, Ilia; Bryce, David L. |
| Journal of publication | The Journal of Physical Chemistry C |
| Year of publication | 2015 |
| Journal volume | 119 |
| Journal issue | 48 |
| Pages of publication | 27104 |
| a | 9.7436 ± 0.0002 Å |
| b | 10.7585 ± 0.0002 Å |
| c | 13.5453 ± 0.0003 Å |
| α | 113.174 ± 0.001° |
| β | 96.9048 ± 0.001° |
| γ | 107.42 ± 0.0011° |
| Cell volume | 1198.74 ± 0.05 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 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 | 0.0216 |
| Residual factor for significantly intense reflections | 0.0198 |
| Weighted residual factors for significantly intense reflections | 0.0519 |
| Weighted residual factors for all reflections included in the refinement | 0.053 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1554062.cif |
| 236519 | 2019-11-24 | cif/ Adding structures of 1554062 via cif-deposit CGI script. |
1554062.cif |
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Users of the data should acknowledge the original authors of the
structural data.