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Information card for entry 7236534
Preview
| Coordinates | 7236534.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C7 H8 N16 O10 |
|---|---|
| Calculated formula | C7 H8 N16 O10 |
| Title of publication | 5-(Dinitromethyl)-3-(trinitromethyl)-1,2,4-triazole and its derivatives: a new application of oxidative nitration towards gem-trinitro-based energetic materials |
| Authors of publication | Dharavath, Srinivas; Zhang, Jiaheng; Imler, Gregory H.; Parrish, Damon A.; Shreeve, Jean'ne M. |
| Journal of publication | Journal of Materials Chemistry A |
| Year of publication | 2017 |
| Journal volume | 5 |
| Journal issue | 10 |
| Pages of publication | 4785 |
| a | 12.337 ± 0.002 Å |
| b | 11.4124 ± 0.0019 Å |
| c | 11.8204 ± 0.0019 Å |
| α | 90° |
| β | 100.961 ± 0.006° |
| γ | 90° |
| Cell volume | 1633.9 ± 0.5 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0556 |
| Residual factor for significantly intense reflections | 0.0364 |
| Weighted residual factors for significantly intense reflections | 0.0921 |
| Weighted residual factors for all reflections included in the refinement | 0.0984 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.983 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 236281 (current) | 2019-11-24 | cif/ Adding structures of 7236534 via cif-deposit CGI script. |
7236534.cif |
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Users of the data should acknowledge the original authors of the
structural data.