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Information card for entry 7232413
Preview
| Coordinates | 7232413.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H8 I2 N2 S6 |
|---|---|
| Calculated formula | C18 H8 I2 N2 S6 |
| Title of publication | Halogen and chalcogen-bonding interactions in sulphur-rich π-electron acceptors |
| Authors of publication | Le Gal, Yann; Colas, Adrien; Barrière, Frédéric; Dorcet, Vincent; Roisnel, Thierry; Lorcy, Dominique |
| Journal of publication | CrystEngComm |
| Year of publication | 2019 |
| Journal volume | 21 |
| Journal issue | 12 |
| Pages of publication | 1934 |
| a | 12.526 ± 0.0018 Å |
| b | 14.352 ± 0.002 Å |
| c | 14.522 ± 0.002 Å |
| α | 117.141 ± 0.004° |
| β | 95.478 ± 0.005° |
| γ | 100.638 ± 0.005° |
| Cell volume | 2234.6 ± 0.6 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 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 | 0.1793 |
| Residual factor for significantly intense reflections | 0.116 |
| Weighted residual factors for significantly intense reflections | 0.3164 |
| Weighted residual factors for all reflections included in the refinement | 0.3626 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| 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 |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7232413.cif |
| 223734 | 2019-11-07 | cif/ Updating files of 7232411, 7232412, 7232413, 7232414 Original log message: Adding full bibliography for 7232411--7232414.cif. |
7232413.cif |
| 213734 | 2019-02-21 | cif/ Adding structures of 7232411, 7232412, 7232413, 7232414 via cif-deposit CGI script. |
7232413.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.