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Information card for entry 4120037
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Coordinates | 4120037.cif |
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Original paper (by DOI) | HTML |
Common name | (AG)2-DNBTO |
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Chemical name | di(diaminoguanidinium) 3,3-dinitro-5,5-bis-1,2,4-triazole-1,1-diolate |
Formula | C6 H14 N16 O6 |
Calculated formula | C6 H14 N16 O6 |
SMILES | c1(n(nc(n1)N(=O)=O)[O-])c1n(nc(n1)N(=O)=O)[O-].C(=[NH2+])(N)NN.C(=[NH2+])(N)NN |
Title of publication | A Study of Dinitro-bis-1,2,4-triazole-1,1'-diol and Derivatives: Design of High-Performance Insensitive Energetic Materials by the Introduction of N-Oxides |
Authors of publication | Alexander A. Dippold; Thomas M. Klapötke |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2013 |
Journal volume | 135 |
Pages of publication | 9931 - 9938 |
a | 22.093 ± 0.005 Å |
b | 3.6024 ± 0.0007 Å |
c | 19.531 ± 0.003 Å |
α | 90° |
β | 100.14 ± 0.015° |
γ | 90° |
Cell volume | 1530.2 ± 0.5 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 4 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0772 |
Residual factor for significantly intense reflections | 0.0476 |
Weighted residual factors for significantly intense reflections | 0.0951 |
Weighted residual factors for all reflections included in the refinement | 0.1091 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.962 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4120037.html
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