Information card for entry 7236534

Structure parameters

• Formula: C7 H8 N16 O10
• Calculated formula: C7 H8 N16 O10
• Title of publication: 5-(Dinitromethyl)-3-(trinitromethyl)-1,2,4-triazole and its derivatives: a new application of oxidative nitration towards gem-trinitro-based energetic materials
• Authors of publication: Dharavath, Srinivas; Zhang, Jiaheng; Imler, Gregory H.; Parrish, Damon A.; Shreeve, Jean'ne M.
• Journal of publication: Journal of Materials Chemistry A
• Year of publication: 2017
• Journal volume: 5
• Journal issue: 10
• Pages of publication: 4785
• a: 12.337 ± 0.002 Å
• b: 11.4124 ± 0.0019 Å
• c: 11.8204 ± 0.0019 Å
• α: 90°
• β: 100.961 ± 0.006°
• γ: 90°
• Cell volume: 1633.9 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0556
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No