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Information card for entry 2312781
Preview
| Coordinates | 2312781.cif |
|---|---|
| Structure factors | 2312781.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>trans</i>-1,2-Bis(pyridin-4-yl)ethylene 1,4-diiodoperchlorobenzene–iodoperchlorobenzene(0.75/0.25) |
|---|---|
| Formula | C18 H10 Cl4.22 I1.78 N2 |
| Calculated formula | C18 H10 Cl4.222 I1.778 N2 |
| Title of publication | Mixed cocrystal approach influences the yield for a [2+2] cycloaddition reaction within a halogen-bonded organic solid. |
| Authors of publication | Shapiro, Nicole M.; Govero, Mark D.; Bosch, Eric; Unruh, Daniel K.; Groeneman, Ryan H. |
| Journal of publication | Acta crystallographica. Section C, Structural chemistry |
| Year of publication | 2025 |
| Journal volume | 81 |
| Journal issue | 4 |
| a | 4.0273 ± 0.0002 Å |
| b | 10.8796 ± 0.0005 Å |
| c | 12.3274 ± 0.0005 Å |
| α | 110.481 ± 0.001° |
| β | 92.729 ± 0.001° |
| γ | 94.387 ± 0.002° |
| Cell volume | 502.9 ± 0.04 Å3 |
| Cell temperature | 210 K |
| Ambient diffraction temperature | 210 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0242 |
| Residual factor for significantly intense reflections | 0.0226 |
| Weighted residual factors for significantly intense reflections | 0.0422 |
| Weighted residual factors for all reflections included in the refinement | 0.043 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.121 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 298343 (current) | 2025-03-08 | cif/ hkl/ Adding structures of 2312780, 2312781 via cif-deposit CGI script. |
2312781.cif 2312781.hkl |
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