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Information card for entry 2242194
Preview
Coordinates | 2242194.cif |
---|---|
Structure factors | 2242194.hkl |
Original IUCr paper | HTML |
Chemical name | Triaminoguanidinium 5-({[(1<i>H</i>-tetrazol-5-yl)methyl](nitro)amino}methyl)tetrazol-1-ide |
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Formula | C5 H14 N16 O2 |
Calculated formula | C5 H14 N16 O2 |
SMILES | [nH]1nnnc1CN(Cc1[n-]nnn1)N(=O)=O.C(=[NH+]N)(NN)NN |
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 | 6.5312 ± 0.0011 Å |
b | 12.682 ± 0.002 Å |
c | 16.183 ± 0.003 Å |
α | 90° |
β | 97.118 ± 0.003° |
γ | 90° |
Cell volume | 1330.1 ± 0.4 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/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0541 |
Residual factor for significantly intense reflections | 0.037 |
Weighted residual factors for significantly intense reflections | 0.0841 |
Weighted residual factors for all reflections included in the refinement | 0.0932 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.996 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2242194.html
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Users of the data should acknowledge the original authors of the
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