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Information card for entry 2108123
Preview
| Coordinates | 2108123.cif |
|---|---|
| Structure factors | 2108123.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Formula | C42 H18 F12 I6 N2 S2 |
|---|---|
| Calculated formula | C42 H18 F12 I6 N2 S2 |
| SMILES | c1(F)c(c(c(c(c1F)I)F)F)I.c12ccccc2Nc2ccccc2S1.Fc1c(I)c(F)c(F)c(I)c1F.c1(c(c(c(c(c1F)F)I)F)F)I.c12ccccc2Nc2ccccc2S1 |
| Title of publication | Cocrystal assembled by 1,4-diiodotetrafluorobenzene and phenothiazine based on C—I···π/N/S halogen bond and other assisting interactions |
| Authors of publication | Wang, Hui; Jin, Wei Jun |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 2 |
| Pages of publication | 210 - 216 |
| a | 5.9807 ± 0.0005 Å |
| b | 14.139 ± 0.001 Å |
| c | 14.2774 ± 0.001 Å |
| α | 68.516 ± 0.001° |
| β | 81.348 ± 0.003° |
| γ | 86.09 ± 0.003° |
| Cell volume | 1110.53 ± 0.14 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 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 | 0.0362 |
| Residual factor for significantly intense reflections | 0.032 |
| Weighted residual factors for significantly intense reflections | 0.0698 |
| Weighted residual factors for all reflections included in the refinement | 0.0729 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301802 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure. |
2108123.cif 2108123.hkl |
| 219800 | 2019-10-28 | cif/2 Fixing Z values and formulae |
2108123.cif 2108123.hkl |
| 199063 | 2017-07-25 | cif/ hkl/ Adding structures of 2108123 via cif-deposit CGI script. |
2108123.cif 2108123.hkl |
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Users of the data should acknowledge the original authors of the
structural data.