Information card for entry 1554530

Structure parameters

• Formula: C3 H3 F N6 O4
• Calculated formula: C3 H3 F N6 O4
• SMILES: FC(N(=O)=O)(N(=O)=O)Cn1nnnc1
• Title of publication: N-(2-Fluoro-2,2-dinitroethyl)azoles: a novel assembly of diverse explosophoric building blocks for energetic compound design
• Authors of publication: Palysaeva, Nadezhda V.; Gladyshkin, Aleksei G.; Vatsadze, Irina A.; Suponitsky, Kyrill Yu.; Dmitriev, Dmitry E.; Sheremetev, Aleksei B.
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 2
• Pages of publication: 249
• a: 11.4331 ± 0.0011 Å
• b: 5.7212 ± 0.0006 Å
• c: 11.2434 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 735.44 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.033
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0628
• Weighted residual factors for all reflections included in the refinement: 0.0648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No