Information card for entry 7160246

Structure parameters

• Formula: C17 H12 Br F5 N2
• Calculated formula: C17 H12 Br F5 N2
• Title of publication: Synthesis of 3,5-bis(fluoroalkyl)pyrazoles/pyrazolines <i>via</i> [3 + 2] cycloaddition of di/trifluoroacetohydrazonoyl bromides and trifluoromethyl-substituted alkenes.
• Authors of publication: Wang, Ruikang; Jin, Peng; Yang, Gaowang; Fan, Ying; Bai, Zuyu; Huang, Danfeng; Wang, Ke-Hu; Wang, Junjiao; Hu, Yulai
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2025
• Journal volume: 23
• Journal issue: 3
• Pages of publication: 638 - 648
• a: 7.452 ± 0.0004 Å
• b: 10.0443 ± 0.0004 Å
• c: 11.7716 ± 0.0005 Å
• α: 86.89 ± 0.003°
• β: 73.961 ± 0.004°
• γ: 70.172 ± 0.004°
• Cell volume: 795.85 ± 0.07 ų
• Cell temperature: 149.99 ± 0.1 K
• Ambient diffraction temperature: 149.99 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0306
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No