Information card for entry 7055511

Structure parameters

• Common name: ANTAnap
• Chemical name: 1-(5-amino-3-nitro-1,2,4-triazol-1-yl)-2-nitrazapropane
• Formula: C4 H7 N7 O4
• Calculated formula: C4 H7 N7 O4
• SMILES: O=N(=O)c1nc(N)n(n1)CN(N(=O)=O)C
• Title of publication: Melt-cast materials: combining the advantages of highly nitrated azoles and open-chain nitramines
• Authors of publication: Klapötke, Thomas M.; Penger, Alexander; Pflüger, Carolin; Stierstorfer, Jörg
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 7
• Pages of publication: 6059
• a: 6.3027 ± 0.0008 Å
• b: 6.8628 ± 0.0008 Å
• c: 10.6253 ± 0.0014 Å
• α: 72.876 ± 0.011°
• β: 87.968 ± 0.011°
• γ: 77.54 ± 0.011°
• Cell volume: 428.68 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0466
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0755
• Weighted residual factors for all reflections included in the refinement: 0.0839
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No