Information card for entry 7063682

Structure parameters

• Chemical name: 5-((3,4-dinitro-1H-pyrazol-1-yl)methyl)-2-methyl-2H-tetrazole
• Formula: C6 H6 N8 O4
• Calculated formula: C6 H6 N8 O4
• Title of publication: Derivatives of 2-(3,4-dinitro-1H-pyrazol-1-yl) acetonitrile: design strategy, syntheses, and properties of a series of new melt-cast explosives
• Authors of publication: Zhang, Tongwei; Yuan, Xiaofeng; Xu, Ze; Lu, Ming; Xu, Yuangang
• Journal of publication: New Journal of Chemistry
• Year of publication: 2025
• Journal volume: 49
• Journal issue: 12
• Pages of publication: 5031 - 5040
• a: 6.7014 ± 0.0003 Å
• b: 7.475 ± 0.0004 Å
• c: 11.2966 ± 0.0005 Å
• α: 97.876 ± 0.002°
• β: 104.754 ± 0.002°
• γ: 107.211 ± 0.002°
• Cell volume: 508.71 ± 0.04 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: 0.057
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No