Information card for entry 4119053

Structure parameters

• Common name: potassium 1,3-di(nitroimide)-1,2,3-triazolate
• Chemical name: potassium 1,3-di(nitroimide)-1,2,3-triazolate
• Formula: C2 H2 K N7 O4
• Calculated formula: C2 H2 K N7 O4
• SMILES: [K+].O=N([O-])=Nn1nn(=NN(=O)=O)cc1
• 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: 9.7258 ± 0.0004 Å
• b: 19.6056 ± 0.0007 Å
• c: 8.2346 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1570.17 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0314
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.0643
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No