Information card for entry 7157126

Structure parameters

• Formula: C30 H24 F9 N9 O3
• Calculated formula: C30 H24 F9 N9 O3
• Title of publication: Synthesis of 3-(tri/difluoromethyl)-1H-1,2,4-triazol-5(4H)-ones via the cyclization of hydrazinecarboxamides with tri/difluoroacetic anhydride.
• Authors of publication: You, Yi; Chen, Yueji; You, Chenhui; Wang, Junwen; Weng, Zhiqiang
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2019
• Journal volume: 17
• Journal issue: 42
• Pages of publication: 9343 - 9347
• a: 8.042 ± 0.004 Å
• b: 10.654 ± 0.005 Å
• c: 20.098 ± 0.009 Å
• α: 84.402 ± 0.006°
• β: 81.612 ± 0.007°
• γ: 85.682 ± 0.007°
• Cell volume: 1692.2 ± 1.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.1827
• Residual factor for significantly intense reflections: 0.0816
• Weighted residual factors for significantly intense reflections: 0.1851
• Weighted residual factors for all reflections included in the refinement: 0.2402
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No