Information card for entry 7220857

Structure parameters

• Common name: TNE-FDNA
• Chemical name: 2,2,2-trinitroethyl 2-fluoro-2,2-dinitroethylamine
• Formula: C4 H5 F N6 O10
• Calculated formula: C4 H5 F N6 O10
• SMILES: FC(N(=O)=O)(N(=O)=O)CNCC(N(=O)=O)(N(=O)=O)N(=O)=O
• Title of publication: A “Green” High-initiation-power Primary Explosive: Synthesis, 3D Structure and Energetic Properties of Dipotassium 3,4-Bis(3-dinitromethylfurazan-4-oxy)furazan
• Authors of publication: Zhai, Lian-jie; Fan, Xuezhong; Wang, Bozhou; Bi, Fuqiang; Li, Yanan; Zhu, Yanlong
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 18.5686 ± 0.001 Å
• b: 5.9732 ± 0.0004 Å
• c: 20.0793 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2227.1 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No