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Information card for entry 4513246
Preview
| Coordinates | 4513246.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | N-iodosaccharin/4-dimethylaminopyridine |
|---|---|
| Formula | C14 H14 I N3 O3 S |
| Calculated formula | C14 H14 I N3 O3 S |
| SMILES | [I](N1S(=O)(=O)c2c(C1=O)cccc2)[n]1ccc(N(C)C)cc1 |
| 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 | 7.724 ± 0.005 Å |
| b | 8.116 ± 0.005 Å |
| c | 12.862 ± 0.005 Å |
| α | 76.081 ± 0.005° |
| β | 88.161 ± 0.005° |
| γ | 83.352 ± 0.005° |
| Cell volume | 777.3 ± 0.8 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 | 0.0225 |
| Residual factor for significantly intense reflections | 0.0207 |
| Weighted residual factors for significantly intense reflections | 0.0561 |
| Weighted residual factors for all reflections included in the refinement | 0.0695 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.872 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 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. |
4513246.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. |
4513246.cif |
| 139407 | 2015-06-20 | cif/ Adding structures of 4513240, 4513241, 4513242, 4513243, 4513244, 4513245, 4513246 via cif-deposit CGI script. |
4513246.cif |
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Users of the data should acknowledge the original authors of the
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