Information card for entry 4119051

Structure parameters

• Common name: triaminoguanidinium 1,3-di(nitroimide)-1,2,3-triazolate
• Chemical name: triaminoguanidinium 1,3-di(nitroimide)-1,2,3-triazolate
• Formula: C3 H11 N13 O4
• Calculated formula: C3 H11 N13 O4
• SMILES: O=N(=O)N=n1[n-]n(=NN(=O)=O)cc1.N(N)C(=[NH+]N)NN
• 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: 9.6819 ± 0.0014 Å
• b: 9.8267 ± 0.0012 Å
• c: 12.1787 ± 0.0019 Å
• α: 89.446 ± 0.011°
• β: 88.555 ± 0.012°
• γ: 89.845 ± 0.011°
• Cell volume: 1158.3 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 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: 0.1243
• Residual factor for significantly intense reflections: 0.0827
• Weighted residual factors for significantly intense reflections: 0.199
• Weighted residual factors for all reflections included in the refinement: 0.2313
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No