Information card for entry 4119049

Structure parameters

• Common name: ammonium 1,3-di(nitroimide)-1,2,3-triazolate
• 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 ų
• 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