Information card for entry 7237231

Structure parameters

• Chemical name: guanidinium dinitro(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methanide hydrate
• Formula: C4 H10 N8 O6
• Calculated formula: C4 H10 N8 O6
• 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: 4.94 ± 0.0003 Å
• b: 7.5682 ± 0.0004 Å
• c: 14.0353 ± 0.0007 Å
• α: 77.659 ± 0.002°
• β: 82.403 ± 0.002°
• γ: 81.37 ± 0.002°
• Cell volume: 504.08 ± 0.05 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: 0.0336
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.1105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No