Information card for entry 7055509

Structure parameters

• Chemical name: 1-(3,4,4'-Trinitro-1,3'-bipyrazol-2'-yl)-2-nitrazapropane
• Formula: C8 H7 N9 O8
• Calculated formula: C8 H7 N9 O8
• SMILES: O=N(=O)c1c(n(nc1)CN(N(=O)=O)C)n1nc(N(=O)=O)c(N(=O)=O)c1
• 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: 8.5617 ± 0.0009 Å
• b: 9.3986 ± 0.0009 Å
• c: 9.7876 ± 0.001 Å
• α: 113.277 ± 0.009°
• β: 106.073 ± 0.009°
• γ: 92.266 ± 0.008°
• Cell volume: 685.23 ± 0.14 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: 0.068
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.064
• Weighted residual factors for all reflections included in the refinement: 0.0696
• Goodness-of-fit parameter for all reflections included in the refinement: 0.822
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No