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Information card for entry 2244072
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| Coordinates | 2244072.cif |
|---|---|
| Structure factors | 2244072.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,2,3,4-Tetrachloro-5,6-diiodobenzene–\ 4-[2,4-diphenyl-3-(pyridin-4-yl)cyclobutyl]pyridine (1/1) |
|---|---|
| Formula | C32 H22 Cl4 I2 N2 |
| Calculated formula | C32 H22 Cl4 I2 N2 |
| SMILES | Ic1c(I)c(Cl)c(Cl)c(Cl)c1Cl.n1ccc(cc1)C1C(c2ccccc2)C(c2ccncc2)C1c1ccccc1 |
| Title of publication | Halogen-bonded zigzag molecular network based upon 1,2-diiodoperchlorobenzene and the photoproduct <i>rctt</i>-1,3-bis(pyridin-4-yl)-2,4-diphenylcyclobutane |
| Authors of publication | Dunning, Taylor J.; Bosch, Eric; Groeneman, Ryan H. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 5 |
| a | 9.6519 ± 0.0006 Å |
| b | 28.312 ± 0.0016 Å |
| c | 11.1909 ± 0.0006 Å |
| α | 90° |
| β | 92.154 ± 0.001° |
| γ | 90° |
| Cell volume | 3055.9 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0567 |
| Residual factor for significantly intense reflections | 0.0557 |
| Weighted residual factors for significantly intense reflections | 0.1177 |
| Weighted residual factors for all reflections included in the refinement | 0.118 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.391 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 274652 (current) | 2022-04-23 | cif/ hkl/ Adding structures of 2244072 via cif-deposit CGI script. |
2244072.cif 2244072.hkl |
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Users of the data should acknowledge the original authors of the
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