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Information card for entry 2312076
Preview
| Coordinates | 2312076.cif |
|---|---|
| Structure factors | 2312076.hkl |
| Original IUCr paper | HTML |
| Common name | 1,3-Diiodoperchlorobenzene–<i>rtct</i>-1,2,3,4-tetrakis(pyridin-4-yl)cyclobutane |
|---|---|
| Chemical name | 1,3-Diiodo-2,4,5,6-tetrachlorobenzene–<i>rtct</i>-1,2,3,4-tetrakis(pyridin-4-yl)cyclobutane |
| Formula | C30 H20 Cl4 I2 N4 |
| Calculated formula | C30 H20 Cl4 I2 N4 |
| Title of publication | Halogen-bonded co-crystal containing 1,3-di-iodo-perchloro-benzene and the photoproduct <i>rtct</i>-tetra-kis-(pyridin-4-yl)cyclo-butane resulting in a zigzag topology. |
| Authors of publication | Bosch, Eric; Unruh, Daniel K.; Santana, Carlos L.; Groeneman, Ryan H. |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | Pt 3 |
| Pages of publication | 212 - 215 |
| a | 10.0779 ± 0.0001 Å |
| b | 31.1307 ± 0.0003 Å |
| c | 9.336 ± 0.0001 Å |
| α | 90° |
| β | 90.986 ± 0.001° |
| γ | 90° |
| Cell volume | 2928.57 ± 0.05 Å3 |
| Cell temperature | 100 ± 0.2 K |
| Ambient diffraction temperature | 100 ± 0.2 K |
| Number of distinct elements | 5 |
| 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 | 0.0446 |
| Residual factor for significantly intense reflections | 0.0433 |
| Weighted residual factors for significantly intense reflections | 0.1136 |
| Weighted residual factors for all reflections included in the refinement | 0.1146 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 282432 (current) | 2023-04-05 | cif/ hkl/ Adding structures of 2312076 via cif-deposit CGI script. |
2312076.cif 2312076.hkl |
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