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Information card for entry 7132070
Preview
| Coordinates | 7132070.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C3 H N7 O8 |
|---|---|
| Calculated formula | C3 H N7 O8 |
| SMILES | O=N(=O)C(n1nc(nc1)N(=O)=O)(N(=O)=O)N(=O)=O |
| Title of publication | Energetic Performance of Trinitromethyl Nitrotriazole (TNMNT) and Its Energetic Salts† |
| Authors of publication | Lal, Sohan; Staples, Richard J.; Shreeve, Jean'ne M. |
| Journal of publication | Chemical Communications |
| Year of publication | 2023 |
| a | 6.5694 ± 0.0002 Å |
| b | 20.2409 ± 0.0005 Å |
| c | 6.5938 ± 0.0002 Å |
| α | 90° |
| β | 94.206 ± 0.002° |
| γ | 90° |
| Cell volume | 874.42 ± 0.04 Å3 |
| Cell temperature | 100 ± 0.3 K |
| Ambient diffraction temperature | 100 ± 0.3 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 | 0.043 |
| Residual factor for significantly intense reflections | 0.0382 |
| Weighted residual factors for significantly intense reflections | 0.1036 |
| Weighted residual factors for all reflections included in the refinement | 0.1071 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 285910 (current) | 2023-08-31 | cif/ Adding structures of 7132070, 7132071 via cif-deposit CGI script. |
7132070.cif |
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Users of the data should acknowledge the original authors of the
structural data.