Information card for entry 7055507

Structure parameters

• Chemical name: 1-(3,5-dinitropyrazol-1-yl)-2-nitrazapropane
• Formula: C5 H6 N6 O6
• Calculated formula: C5 H6 N6 O6
• SMILES: O=N(=O)c1n(nc(N(=O)=O)c1)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: 8.2316 ± 0.0005 Å
• b: 9.5937 ± 0.0005 Å
• c: 12.7855 ± 0.0007 Å
• α: 93.595 ± 0.004°
• β: 102.892 ± 0.005°
• γ: 96.844 ± 0.004°
• Cell volume: 973.06 ± 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: 0.048
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0755
• Weighted residual factors for all reflections included in the refinement: 0.0797
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No