Information card for entry 7235700

Structure parameters

• Chemical name: (E)-2,2,2-trinitro-N-(2,2,2-trinitroethylidene)ethanamine
• Formula: C4 H3 N7 O12
• Calculated formula: C4 H3 N7 O12
• Title of publication: Trinitroethyl ‒ a functionality leading to energetic compounds with high nitro content
• Authors of publication: Gao, Haixiang; Shreeve, Jean'ne M.
• Journal of publication: RSC Advances
• Year of publication: 2014
• Journal volume: 4
• Journal issue: 47
• Pages of publication: 24874
• a: 12.523 ± 0.002 Å
• b: 11.363 ± 0.0019 Å
• c: 16.558 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2356.2 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0527
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0725
• Weighted residual factors for all reflections included in the refinement: 0.0826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No