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Information card for entry 2242195
Preview
| Coordinates | 2242195.cif |
|---|---|
| Structure factors | 2242195.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Diammonium bis[(tetrazol-1-id-5-yl)methyl]nitramide monohydrate |
|---|---|
| Formula | C4 H14 N12 O3 |
| Calculated formula | C4 H14 N12 O3 |
| SMILES | [n-]1nnnc1CN(Cc1[n-]nnn1)N(=O)=O.O.[NH4+].[NH4+] |
| 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 | 7.5893 ± 0.0011 Å |
| b | 7.6077 ± 0.0011 Å |
| c | 11.2319 ± 0.0015 Å |
| α | 85.564 ± 0.004° |
| β | 85.555 ± 0.004° |
| γ | 65.007 ± 0.004° |
| Cell volume | 585.29 ± 0.14 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0373 |
| Residual factor for significantly intense reflections | 0.0359 |
| Weighted residual factors for significantly intense reflections | 0.1042 |
| Weighted residual factors for all reflections included in the refinement | 0.1056 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.115 |
| 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. |
2242195.cif 2242195.hkl |
| 199163 | 2017-07-25 | cif/ hkl/ Adding structures of 2242193, 2242194, 2242195 via cif-deposit CGI script. |
2242195.cif 2242195.hkl |
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Users of the data should acknowledge the original authors of the
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