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Information card for entry 4513244
Preview
| Coordinates | 4513244.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | N-iodosaccharin/4-picoline |
|---|---|
| Formula | C13 H11 I N2 O3 S |
| Calculated formula | C13 H11 I N2 O3 S |
| SMILES | C1(=O)c2c(cccc2)S(=O)(=O)N1I.c1cc(ccn1)C |
| Title of publication | Cocrystal or Salt: Solid State-Controlled Iodine Shift in Crystalline Halogen-Bonded Systems |
| Authors of publication | Makhotkina, Olena; Lieffrig, Julien; Jeannin, Olivier; Fourmigué, Marc; Aubert, Emmanuel; Espinosa, Enrique |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 7 |
| Pages of publication | 3464 |
| a | 7.6973 ± 0.0003 Å |
| b | 8.6302 ± 0.0003 Å |
| c | 11.6836 ± 0.0004 Å |
| α | 106.797 ± 0.002° |
| β | 100.216 ± 0.002° |
| γ | 98.149 ± 0.002° |
| Cell volume | 715.73 ± 0.05 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.032 |
| Residual factor for significantly intense reflections | 0.0268 |
| Weighted residual factors for significantly intense reflections | 0.0723 |
| Weighted residual factors for all reflections included in the refinement | 0.0864 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.169 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4513244.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4513244.cif |
| 140069 | 2015-07-05 | cif/ Updating files of 4513240, 4513241, 4513242, 4513243, 4513244, 4513245, 4513246 Original log message: Adding full bibliography for 4513240--4513246.cif. |
4513244.cif |
| 139407 | 2015-06-20 | cif/ Adding structures of 4513240, 4513241, 4513242, 4513243, 4513244, 4513245, 4513246 via cif-deposit CGI script. |
4513244.cif |
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Users of the data should acknowledge the original authors of the
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