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Information card for entry 4335262
Preview
| Coordinates | 4335262.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | HTNTz |
|---|---|
| Chemical name | (5-trinitromethyl)-2H-tetrazole |
| Formula | C2 H N7 O6 |
| Calculated formula | C2 H N7 O6 |
| SMILES | c1(C(N(=O)=O)(N(=O)=O)N(=O)=O)n[nH]nn1 |
| Title of publication | Energetic High-Nitrogen Compounds: 5-(Trinitromethyl)-2H-tetrazole and -tetrazolates, Preparation, Characterization, and Conversion into 5-(Dinitromethyl)tetrazoles |
| Authors of publication | Ralf Haiges; Karl O. Christe |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2013 |
| Journal volume | 52 |
| Pages of publication | 7249 - 7260 |
| a | 5.9141 ± 0.0003 Å |
| b | 21.5244 ± 0.0011 Å |
| c | 6.0357 ± 0.0003 Å |
| α | 90° |
| β | 99.076 ± 0.001° |
| γ | 90° |
| Cell volume | 758.71 ± 0.07 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0476 |
| Residual factor for significantly intense reflections | 0.0318 |
| Weighted residual factors for significantly intense reflections | 0.0725 |
| Weighted residual factors for all reflections included in the refinement | 0.08 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301839 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure. |
4335262.cif |
| 179455 | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/52. |
4335262.cif |
| 101171 | 2014-02-10 | cif/ Adding structures of 4335262 via cif-deposit CGI script. |
4335262.cif |
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Users of the data should acknowledge the original authors of the
structural data.