Information card for entry 7055518

Structure parameters

• Chemical name: 1-(3-nitro-1H-1,2,4-triazol-5-on-4-yl)-2-nitrazapropane
• Formula: C4 H6 N6 O5
• Calculated formula: C4 H6 N6 O5
• SMILES: O=C1N(CN(N(=O)=O)C)C(N(=O)=O)=NN1
• 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: 6.761 ± 0.0006 Å
• b: 5.5064 ± 0.0006 Å
• c: 11.3925 ± 0.001 Å
• α: 90°
• β: 97.072 ± 0.009°
• γ: 90°
• Cell volume: 420.9 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0488
• Weighted residual factors for all reflections included in the refinement: 0.0527
• Goodness-of-fit parameter for all reflections included in the refinement: 0.84
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No