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Information card for entry 4513251
Preview
| Coordinates | 4513251.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | thiobenzamide & 1,4-diiodotetrafluorobenzene (2:3) cocrystal |
|---|---|
| Formula | C32 H14 F12 I6 N2 S2 |
| Calculated formula | C32 H14 F12 I6 N2 S2 |
| SMILES | c1(ccccc1)C(=S)N.c1(c(c(c(c(c1F)F)I)F)F)I.c1(c(F)c(c(c(c1F)F)I)F)I.c1(ccccc1)C(=S)N.c1(c(c(c(c(c1F)F)I)F)F)I |
| 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 | 6.2654 ± 0.0005 Å |
| b | 10.9683 ± 0.001 Å |
| c | 15.3237 ± 0.0013 Å |
| α | 80.406 ± 0.003° |
| β | 81.396 ± 0.003° |
| γ | 79.248 ± 0.003° |
| Cell volume | 1012.44 ± 0.15 Å3 |
| Cell temperature | 300 ± 2 K |
| Ambient diffraction temperature | 300 ± 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 | 0.0431 |
| Residual factor for significantly intense reflections | 0.0292 |
| Weighted residual factors for significantly intense reflections | 0.0721 |
| Weighted residual factors for all reflections included in the refinement | 0.0919 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.097 |
| 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. |
4513251.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. |
4513251.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. |
4513251.cif |
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Users of the data should acknowledge the original authors of the
structural data.