Information card for entry 7237233

Structure parameters

• Formula: C3 H6 N6 O5
• Calculated formula: C3 H6 N6 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: 6.785 ± 0.002 Å
• b: 7.137 ± 0.002 Å
• c: 7.965 ± 0.002 Å
• α: 85.052 ± 0.005°
• β: 74.005 ± 0.005°
• γ: 84.941 ± 0.005°
• Cell volume: 368.55 ± 0.18 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: 0.0828
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1424
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No