Information card for entry 7160360

Structure parameters

• Formula: C23 H26 F4 N6
• Calculated formula: C23 H26 F4 N6
• 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: 9.52305 ± 0.00017 Å
• b: 13.127 ± 0.0002 Å
• c: 18.3358 ± 0.0003 Å
• α: 84.4953 ± 0.0015°
• β: 88.2625 ± 0.0015°
• γ: 89.6565 ± 0.0015°
• Cell volume: 2280.51 ± 0.07 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0466
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No