Information card for entry 7240192

Structure parameters

• Formula: C4 H5 F N6 O6
• Calculated formula: C4 H5 F N6 O6
• SMILES: FC(N(=O)=O)(N(=O)=O)C1=NCN(N(=O)=O)CN1
• Title of publication: A promising insensitive energetic material based on a fluorodinitromethyl explosophore group and 1,2,3,4-tetrahydro-1,3,5-triazine: synthesis, crystal structure and performance
• Authors of publication: Huo, Huan; Zhang, Junlin; Dong, Jun; Zhai, Lianjie; Guo, Tao; Wang, Zijun; Bi, Fuqiang; Wang, Bozhou
• Journal of publication: RSC Advances
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 20
• Pages of publication: 11816 - 11822
• a: 11.592 ± 0.014 Å
• b: 8.138 ± 0.01 Å
• c: 11.045 ± 0.014 Å
• α: 90°
• β: 114.12 ± 0.02°
• γ: 90°
• Cell volume: 951 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.1924
• Residual factor for significantly intense reflections: 0.0751
• Weighted residual factors for significantly intense reflections: 0.1752
• Weighted residual factors for all reflections included in the refinement: 0.2415
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No