Information card for entry 7055510

Structure parameters

• Chemical name: 1-(5-chloro-3,4-dinitropyrazol-1-yl)-2-nitrazapropane
• Formula: C5 H5 Cl N6 O6
• Calculated formula: C5 H5 Cl N6 O6
• SMILES: Clc1n(nc(N(=O)=O)c1N(=O)=O)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: 5.6441 ± 0.0006 Å
• b: 12.082 ± 0.0012 Å
• c: 15.3446 ± 0.0015 Å
• α: 90°
• β: 98.068 ± 0.01°
• γ: 90°
• Cell volume: 1036.02 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0647
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0669
• Weighted residual factors for all reflections included in the refinement: 0.0723
• Goodness-of-fit parameter for all reflections included in the refinement: 0.849
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No