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Information card for entry 2020842
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| Coordinates | 2020842.cif |
|---|---|
| Structure factors | 2020842.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,3,5-Trifluoro-2,4,6-triiodobenzene |
|---|---|
| Formula | C6 F3 I3 |
| Calculated formula | C6 F3 I3 |
| SMILES | Fc1c(I)c(F)c(I)c(F)c1I |
| Title of publication | Polymorphism of a widely used building block for halogen-bonded assemblies: 1,3,5-trifluoro-2,4,6-triiodobenzene |
| Authors of publication | Raffo, Pablo A.; Suárez, Sebastián; Fantoni, Adolfo C.; Baggio, Ricardo; Cukiernik, Fabio D. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 9 |
| a | 9.3455 ± 0.0009 Å |
| b | 13.1854 ± 0.001 Å |
| c | 9.2185 ± 0.0008 Å |
| α | 90° |
| β | 118.466 ± 0.011° |
| γ | 90° |
| Cell volume | 998.61 ± 0.18 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.0868 |
| Residual factor for significantly intense reflections | 0.0538 |
| Weighted residual factors for significantly intense reflections | 0.132 |
| Weighted residual factors for all reflections included in the refinement | 0.1653 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199555 (current) | 2017-08-05 | cif/ hkl/ Adding structures of 2020842 via cif-deposit CGI script. |
2020842.cif 2020842.hkl |
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