Information card for entry 7160361

Structure parameters

• Formula: C13 H16 F2 N4
• Calculated formula: C13 H16 F2 N4
• Title of publication: Synthesis of di/trifluoromethyl bis(1,2,4-triazoline)spiranes and 1,2,4-triazoles <i>via</i> 1,3-dipolar cycloaddition of nitrilimines and carbodiimides.
• Authors of publication: Zhou, Yuxiu; Li, Xiaoyong; Liu, Xiaokang; Huang, Danfeng; Wang, Ke-Hu; Wang, Junjiao; Hu, Yulai
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2025
• Journal volume: 23
• Journal issue: 11
• Pages of publication: 2662 - 2671
• a: 6.1731 ± 0.0003 Å
• b: 9.5526 ± 0.0005 Å
• c: 11.6141 ± 0.0005 Å
• α: 90°
• β: 96.315 ± 0.004°
• γ: 90°
• Cell volume: 680.72 ± 0.06 ų
• Cell temperature: 301.22 ± 0.1 K
• Ambient diffraction temperature: 301.22 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0723
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.1831
• Weighted residual factors for all reflections included in the refinement: 0.1899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No