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Information card for entry 2242193
Preview
| Coordinates | 2242193.cif |
|---|---|
| Structure factors | 2242193.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Bis[(1<i>H</i>-tetrazol-5-yl)methyl]nitramide |
|---|---|
| Formula | C4 H6 N10 O2 |
| Calculated formula | C4 H6 N10 O2 |
| SMILES | n1nn[nH]c1CN(Cc1[nH]nnn1)N(=O)=O |
| Title of publication | Crystal structures of the three closely related compounds: bis[(1<i>H</i>-tetrazol-5-yl)methyl]nitramide, triaminoguanidinium 5-({[(1<i>H</i>-tetrazol-5-yl)methyl](nitro)amino}methyl)tetrazol-1-ide, and diammonium bis[(tetrazol-1-id-5-yl)methyl]nitramide monohydrate |
| Authors of publication | Mitchell, Lauren A.; Imler, Gregory H.; Parrish, Damon A.; Deschamps, Jeffrey R.; Leonard, Philip W.; Chavez, David E. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 7 |
| Pages of publication | 1056 - 1061 |
| a | 6.364 ± 0.0017 Å |
| b | 9.627 ± 0.003 Å |
| c | 6.8627 ± 0.0018 Å |
| α | 90° |
| β | 101.805 ± 0.004° |
| γ | 90° |
| Cell volume | 411.6 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.042 |
| Residual factor for significantly intense reflections | 0.0362 |
| Weighted residual factors for significantly intense reflections | 0.0965 |
| Weighted residual factors for all reflections included in the refinement | 0.1022 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.144 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242193.cif 2242193.hkl |
| 199163 | 2017-07-25 | cif/ hkl/ Adding structures of 2242193, 2242194, 2242195 via cif-deposit CGI script. |
2242193.cif 2242193.hkl |
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Users of the data should acknowledge the original authors of the
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