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Information card for entry 4120034
Preview
Coordinates | 4120034.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | (NH4)2-DNBTO |
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Formula | C4 H12 N10 O8 |
Calculated formula | C4 H12 N10 O8 |
SMILES | c1(nc(N(=O)=O)nn1[O-])c1n(nc(n1)N(=O)=O)[O-].[NH4+].O.[NH4+].O |
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 | 6.445 ± 0.0009 Å |
b | 6.668 ± 0.0009 Å |
c | 8.355 ± 0.001 Å |
α | 70.361 ± 0.012° |
β | 84.081 ± 0.011° |
γ | 71.805 ± 0.012° |
Cell volume | 321.26 ± 0.08 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 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 | 0.0479 |
Residual factor for significantly intense reflections | 0.0369 |
Weighted residual factors for significantly intense reflections | 0.0866 |
Weighted residual factors for all reflections included in the refinement | 0.0946 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
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/4120034.html
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Users of the data should acknowledge the original authors of the
structural data.