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Information card for entry 4335266
Preview
| Coordinates | 4335266.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | CsTNTz |
|---|---|
| Chemical name | cesium 5-trinitromethyltetrazolate |
| Formula | C2 Cs N7 O6 |
| Calculated formula | C2 Cs N7 O6 |
| 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 | 5.9537 ± 0.0002 Å |
| b | 7.7298 ± 0.0002 Å |
| c | 10.0994 ± 0.0003 Å |
| α | 84.2842 ± 0.0005° |
| β | 79.0115 ± 0.0005° |
| γ | 87.5204 ± 0.0005° |
| Cell volume | 453.85 ± 0.02 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0126 |
| Residual factor for significantly intense reflections | 0.0118 |
| Weighted residual factors for significantly intense reflections | 0.0279 |
| Weighted residual factors for all reflections included in the refinement | 0.0281 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.098 |
| 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. |
4335266.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. |
4335266.cif |
| 101175 | 2014-02-10 | cif/ Adding structures of 4335266 via cif-deposit CGI script. |
4335266.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.