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Information card for entry 4129329
Preview
| Coordinates | 4129329.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | DADP - TITNB |
|---|---|
| Chemical name | diacetone diperoxide - 1,3,5-triiodo-2,4,6-trinitrobenzene |
| Formula | C12 H12 I3 N3 O10 |
| Calculated formula | C12 H12 I3 N3 O10 |
| 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 | 25.909 ± 0.002 Å |
| b | 10.0061 ± 0.0007 Å |
| c | 8.2501 ± 0.0008 Å |
| α | 90° |
| β | 97.684 ± 0.007° |
| γ | 90° |
| Cell volume | 2119.6 ± 0.3 Å3 |
| Cell temperature | 95 ± 2 K |
| Ambient diffraction temperature | 95 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0765 |
| Residual factor for significantly intense reflections | 0.0646 |
| Weighted residual factors for significantly intense reflections | 0.1526 |
| Weighted residual factors for all reflections included in the refinement | 0.1949 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.228 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
4129329.cif |
| 240064 | 2019-11-25 | cif/ Adding structures of 4129329 via cif-deposit CGI script. |
4129329.cif |
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Users of the data should acknowledge the original authors of the
structural data.