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Information card for entry 4119049
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Coordinates | 4119049.cif |
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Original paper (by DOI) | HTML |
Common name | ammonium 1,3-di(nitroimide)-1,2,3-triazolate |
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Chemical name | ammonium 1,3-di(nitroimide)-1,2,3-triazolate |
Formula | C2 H6 N8 O4 |
Calculated formula | C2 H6 N8 O4 |
SMILES | O=N([O-])=NN1N=N(=NN(=O)=O)C=C1.[NH4+] |
Title of publication | 1,3-Bis(nitroimido)-1,2,3-triazolate Anion, the N-Nitroimide Moiety, and the Strategy of Alternating Positive and Negative Charges in the Design of Energetic Materials |
Authors of publication | Thomas M. Klapötke; Christian Petermayer; Davin G. Piercey; Jörg Stierstorfer |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2012 |
Journal volume | 134 |
Pages of publication | 20827 - 20836 |
a | 6.4299 ± 0.0002 Å |
b | 5.6658 ± 0.0002 Å |
c | 20.5491 ± 0.0008 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 748.61 ± 0.05 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 K |
Number of distinct elements | 4 |
Space group number | 33 |
Hermann-Mauguin space group symbol | P n a 21 |
Hall space group symbol | P 2c -2n |
Residual factor for all reflections | 0.0395 |
Residual factor for significantly intense reflections | 0.038 |
Weighted residual factors for significantly intense reflections | 0.0978 |
Weighted residual factors for all reflections included in the refinement | 0.0999 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.152 |
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/4119049.html
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