Information card for entry 7208041

Structure parameters

• Chemical name: ammonium 3,4,5-trinitro-1H-pyrazol-1-olate ethyl acetate
• Formula: C7 H12 N6 O9
• Calculated formula: C7 H12 N6 O9
• SMILES: n1(nc(c(c1N(=O)=O)N(=O)=O)N(=O)=O)[O-].O=C(OCC)C.[NH4+]
• Title of publication: Synthesis and properties of 3,4,5-trinitropyrazole-1-ol and its energetic salts
• Authors of publication: Zhang, Yanqiang; Parrish, Damon A.; Shreeve, Jean'ne M.
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2012
• Journal volume: 22
• Journal issue: 25
• Pages of publication: 12659
• a: 4.9047 ± 0.0019 Å
• b: 10.001 ± 0.004 Å
• c: 14.952 ± 0.006 Å
• α: 80.849 ± 0.005°
• β: 84.181 ± 0.005°
• γ: 78.46 ± 0.006°
• Cell volume: 707.6 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0528
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1178
• Weighted residual factors for all reflections included in the refinement: 0.1243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7208039
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No