Information card for entry 7055514

Structure parameters

• Chemical name: 1-(3,5-Dinitro-1,2,4-triazol-1-yl)-2-nitrazapropane
• Formula: C4 H5 N7 O6
• Calculated formula: C4 H5 N7 O6
• SMILES: n1n(CN(N(=O)=O)C)c(nc1N(=O)=O)N(=O)=O
• 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: 15.831 ± 0.004 Å
• b: 7.0572 ± 0.0007 Å
• c: 11.133 ± 0.003 Å
• α: 90°
• β: 132.07 ± 0.04°
• γ: 90°
• Cell volume: 923.3 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0472
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0515
• Weighted residual factors for all reflections included in the refinement: 0.0547
• Goodness-of-fit parameter for all reflections included in the refinement: 0.895
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No