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Information card for entry 4129328
Preview
| Coordinates | 4129328.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | TITNB |
|---|---|
| Chemical name | 1,3,5-triiodo-2,4,6-trinitrobenzene |
| Formula | C6 I3 N3 O6 |
| Calculated formula | C6 I3 N3 O6 |
| SMILES | c1(I)c(N(=O)=O)c(c(c(c1N(=O)=O)I)N(=O)=O)I |
| Title of publication | Energetic-Energetic Cocrystals of Diacetone Diperoxide (DADP): Dramatic and Divergent Sensitivity Modifications via Cocrystallization. |
| Authors of publication | Landenberger, Kira B.; Bolton, Onas; Matzger, Adam J. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 15 |
| Pages of publication | 5074 - 5079 |
| a | 10.9062 ± 0.0008 Å |
| b | 9.951 ± 0.0006 Å |
| c | 12.8568 ± 0.0019 Å |
| α | 90° |
| β | 92.754 ± 0.01° |
| γ | 90° |
| Cell volume | 1393.7 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.0489 |
| Residual factor for significantly intense reflections | 0.0422 |
| Weighted residual factors for significantly intense reflections | 0.1062 |
| Weighted residual factors for all reflections included in the refinement | 0.1343 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.194 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4129328.cif |
| 240063 | 2019-11-25 | cif/ Adding structures of 4129328 via cif-deposit CGI script. |
4129328.cif |
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Users of the data should acknowledge the original authors of the
structural data.