Information card for entry 4119048

Structure parameters

• Common name: hydroxylammonium 1,3-di(nitroimide)-1,2,3-triazolate
• Chemical name: hydroxylammonium 1,3-di(nitroimide)-1,2,3-triazolate
• Formula: C2 H6 N8 O5
• Calculated formula: C2 H6 N8 O5
• SMILES: O=N([O-])=NN1N=N(=NN(=O)=O)C=C1.O[NH3+]
• 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: 5.6251 ± 0.0004 Å
• b: 7.8446 ± 0.0007 Å
• c: 9.7402 ± 0.0008 Å
• α: 76.794 ± 0.007°
• β: 89.114 ± 0.006°
• γ: 77.979 ± 0.007°
• Cell volume: 409.03 ± 0.06 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: 0.0358
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0678
• Weighted residual factors for all reflections included in the refinement: 0.0725
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No