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Information card for entry 7227286
Preview
| Coordinates | 7227286.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C8 H8 I2 |
|---|---|
| Calculated formula | C8 H8 I2 |
| SMILES | c1(c(c(c(cc1)C)I)I)C |
| Title of publication | Halogenâ‹Żhalogen interactions in diiodo-xylenes |
| Authors of publication | Albright, Emily; Cann, Jonathan; Decken, Andreas; Eisler, Sara |
| Journal of publication | CrystEngComm |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 7 |
| Pages of publication | 1024 |
| a | 7.2216 ± 0.0007 Å |
| b | 22.988 ± 0.002 Å |
| c | 17.6581 ± 0.0019 Å |
| α | 90° |
| β | 101.235 ± 0.001° |
| γ | 90° |
| Cell volume | 2875.2 ± 0.5 Å3 |
| Cell temperature | 213 ± 2 K |
| Ambient diffraction temperature | 213 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0342 |
| Residual factor for significantly intense reflections | 0.0279 |
| Weighted residual factors for significantly intense reflections | 0.0663 |
| Weighted residual factors for all reflections included in the refinement | 0.0707 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7227286.cif |
| 193765 | 2017-03-05 | cif/ Updating files of 7227284, 7227285, 7227286, 7227287 Original log message: Adding full bibliography for 7227284--7227287.cif. |
7227286.cif |
| 189254 | 2016-12-20 | cif/ Adding structures of 7227284, 7227285, 7227286, 7227287 via cif-deposit CGI script. |
7227286.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.