Information card for entry 7250685

Structure parameters

• Formula: C8 H6 F2 N4 O2
• Calculated formula: C8 H6 F2 N4 O2
• Title of publication: Noncovalent synergistic-directed crystallization (NSDC): a halogen engineering strategy for multifunctional energetic crystals
• Authors of publication: Li, Cong; Lu, Zu-jia; Zhang, Chao; Xu, Mei-qi; Zhao, Bin-shan; Yu, Qi-yao; Zhang, Jian-guo
• Journal of publication: CrystEngComm
• Year of publication: 2025
• Journal volume: 27
• Journal issue: 31
• Pages of publication: 5346 - 5355
• a: 6.84 ± 0.0003 Å
• b: 18.3788 ± 0.0008 Å
• c: 7.3602 ± 0.0004 Å
• α: 90°
• β: 99.49 ± 0.004°
• γ: 90°
• Cell volume: 912.6 ± 0.08 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0386
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No