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Information card for entry 7243953
Preview
| Coordinates | 7243953.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H8 Cl5 I N2 |
|---|---|
| Calculated formula | C18 H8 Cl5 I N2 |
| Title of publication | Iodoperchlorobenzene acts as a dual halogen-bond donor to template a [2 + 2] cycloaddition reaction within an organic co-crystal |
| Authors of publication | Shapiro, Nicole M.; Bosch, Eric; Unruh, Daniel K.; Krueger, Herman R.; Groeneman, Ryan H. |
| Journal of publication | CrystEngComm |
| Year of publication | 2021 |
| Journal volume | 23 |
| Journal issue | 47 |
| Pages of publication | 8265 - 8268 |
| a | 3.9516 ± 0.0001 Å |
| b | 11.1045 ± 0.0002 Å |
| c | 12.2703 ± 0.0003 Å |
| α | 112.085 ± 0.002° |
| β | 91.11 ± 0.002° |
| γ | 96.392 ± 0.002° |
| Cell volume | 494.72 ± 0.02 Å3 |
| Cell temperature | 290 ± 0.1 K |
| Ambient diffraction temperature | 290 ± 0.1 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 | 0.0268 |
| Residual factor for significantly intense reflections | 0.0252 |
| Weighted residual factors for significantly intense reflections | 0.0633 |
| Weighted residual factors for all reflections included in the refinement | 0.0643 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 271828 (current) | 2022-01-06 | cif/ Updating files of 7243952, 7243953, 7243954, 7243955 Original log message: Adding full bibliography for 7243952--7243955.cif. |
7243953.cif |
| 270815 | 2021-11-23 | cif/ Adding structures of 7243952, 7243953, 7243954, 7243955 via cif-deposit CGI script. |
7243953.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.