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Information card for entry 7251066
Preview
| Coordinates | 7251066.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H12 I N O3 S |
|---|---|
| Calculated formula | C12 H12 I N O3 S |
| Title of publication | Halopyridinium cations as bifunctional donors of halogen and hydrogen bonds in salts with benzenesulfonic and p-toluenesulfonic acids |
| Authors of publication | Čulig, Matija; Nemec, Vinko; Bregović, Nikola; Cinčić, Dominik |
| Journal of publication | CrystEngComm |
| Year of publication | 2025 |
| Journal volume | 27 |
| Journal issue | 47 |
| Pages of publication | 7638 - 7643 |
| a | 7.3872 ± 0.0015 Å |
| b | 24.047 ± 0.002 Å |
| c | 8.6774 ± 0.0015 Å |
| α | 90° |
| β | 113.73 ± 0.02° |
| γ | 90° |
| Cell volume | 1411.1 ± 0.4 Å3 |
| Cell temperature | 295 K |
| Ambient diffraction temperature | 295 K |
| Number of distinct elements | 6 |
| 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 | 0.1236 |
| Residual factor for significantly intense reflections | 0.0585 |
| Weighted residual factors for significantly intense reflections | 0.1271 |
| Weighted residual factors for all reflections included in the refinement | 0.1759 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 304093 (current) | 2025-12-07 | cif/ Updating files of 7251062, 7251063, 7251064, 7251065, 7251066, 7251067, 7251068, 7251069, 7251070, 7251071 Original log message: Adding full bibliography for 7251062--7251071.cif. |
7251066.cif |
| 302992 | 2025-10-24 | cif/ Adding structures of 7251062, 7251063, 7251064, 7251065, 7251066, 7251067, 7251068, 7251069, 7251070, 7251071 via cif-deposit CGI script. |
7251066.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.