Information card for entry 7237232

Structure parameters

• Chemical name: amino(hydrazinyl)methaniminium dinitro(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl) methanide
• Formula: C4 H9 N9 O5
• Calculated formula: C4 H9 N9 O5
• Title of publication: Desensitization of the dinitromethyl group: molecular/crystalline factors that affect the sensitivities of energetic materials
• Authors of publication: Zhang, Jichuan; Zhang, Jiaheng; Parrish, Damon A.; Shreeve, Jean'ne M.
• Journal of publication: Journal of Materials Chemistry A
• Year of publication: 2018
• Journal volume: 6
• Journal issue: 45
• Pages of publication: 22705
• a: 3.6481 ± 0.0001 Å
• b: 10.9836 ± 0.0004 Å
• c: 13.2014 ± 0.0004 Å
• α: 107.196 ± 0.002°
• β: 95.394 ± 0.002°
• γ: 99.113 ± 0.002°
• Cell volume: 493.35 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0406
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No