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Information card for entry 4513259
Preview
| Coordinates | 4513259.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 3-nitrothiobenzamide & 1,4-diiodotetrafluorobenzene (4:3) cocrystal |
|---|---|
| Formula | C20 H12 F4 I2 N4 O4 S2 |
| Calculated formula | C20 H12 F4 I2 N4 O4 S2 |
| SMILES | c1(cc(ccc1)N(=O)=O)C(=S)N.c1(c(F)c(c(c(c1F)F)I)F)I.c1(cc(ccc1)N(=O)=O)C(=S)N |
| Title of publication | Investigating C═S···I Halogen Bonding for Cocrystallization with Primary Thioamides |
| Authors of publication | Eccles, Kevin S.; Morrison, Robin E.; Sinha, Abhijeet S.; Maguire, Anita R.; Lawrence, Simon E. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 7 |
| Pages of publication | 3442 |
| a | 5.1924 ± 0.0007 Å |
| b | 14.745 ± 0.002 Å |
| c | 16.356 ± 0.003 Å |
| α | 90° |
| β | 98.258 ± 0.005° |
| γ | 90° |
| Cell volume | 1239.3 ± 0.3 Å3 |
| Cell temperature | 300 ± 2 K |
| Ambient diffraction temperature | 300 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.039 |
| Residual factor for significantly intense reflections | 0.0246 |
| Weighted residual factors for significantly intense reflections | 0.0617 |
| Weighted residual factors for all reflections included in the refinement | 0.0875 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.282 |
| 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. |
4513259.cif |
| 140072 | 2015-07-05 | cif/ Updating files of 4513250, 4513251, 4513252, 4513253, 4513254, 4513255, 4513256, 4513257, 4513258, 4513259, 4513260, 4513261, 4513262, 4513263 Original log message: Adding full bibliography for 4513250--4513263.cif. |
4513259.cif |
| 139411 | 2015-06-20 | cif/ Adding structures of 4513250, 4513251, 4513252, 4513253, 4513254, 4513255, 4513256, 4513257, 4513258, 4513259, 4513260, 4513261, 4513262, 4513263 via cif-deposit CGI script. |
4513259.cif |
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Users of the data should acknowledge the original authors of the
structural data.