Information card for entry 7159383

Structure parameters

• Formula: C16 H11 F3 N2
• Calculated formula: C16 H11 F3 N2
• Title of publication: Regioselective [3 + 2] cycloaddition of di/trifluoromethylated hydrazonoyl chlorides with fluorinated nitroalkenes: a facile access to 3-di/trifluoroalkyl-5-fluoropyrazoles.
• Authors of publication: Zhang, Nan; Ma, Hai; Cheung, Chi Wai; Zhang, Fa-Guang; Jasiński, Marcin; Ma, Jun-An; Nie, Jing
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 24
• Pages of publication: 5040 - 5045
• a: 5.6195 ± 0.0005 Å
• b: 18.5139 ± 0.0015 Å
• c: 12.9119 ± 0.001 Å
• α: 90°
• β: 99.887 ± 0.003°
• γ: 90°
• Cell volume: 1323.39 ± 0.19 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• 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: 0.0819
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No