Information card for entry 7236315

Structure parameters

• Formula: C6 H9 N7
• Calculated formula: C6 H9 N7
• Title of publication: Connecting energetic nitropyrazole and aminotetrazole moieties with N,N′-ethylene bridges: A promising approach for fine tuning energetic properties
• Authors of publication: Kumar, Dheeraj; He, Chunlin; Mitchell, Lauren A.; Parrish, Damon A.; Shreeve, Jean'ne M.
• Journal of publication: Journal of Materials Chemistry A
• Year of publication: 2016
• Journal volume: 4
• Journal issue: 23
• Pages of publication: 9220
• a: 5.3875 ± 0.0003 Å
• b: 29.3488 ± 0.0015 Å
• c: 5.9481 ± 0.0003 Å
• α: 90°
• β: 113.925 ± 0.002°
• γ: 90°
• Cell volume: 859.68 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• 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: 0.0778
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1102
• Weighted residual factors for all reflections included in the refinement: 0.1209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No