Information card for entry 7118040

Structure parameters

• Formula: C8 H5 F3 N4 O
• Calculated formula: C8 H5 F3 N4 O
• Title of publication: Silver-catalyzed regioselective [3+2] cycloaddition of arene-diazonium salts with 2,2,2-trifluorodiazoethane (CF3CHN2): a facile access to 2-aryl-5-trifluoromethyltetrazoles.
• Authors of publication: Chen, Zhen; Fan, Shuang-Qing; Zheng, Yan; Ma, Jun-An
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 92
• Pages of publication: 16545 - 16548
• a: 9.5762 ± 0.0008 Å
• b: 7.0422 ± 0.0006 Å
• c: 14.1082 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 951.42 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0839
• Residual factor for significantly intense reflections: 0.0745
• Weighted residual factors for significantly intense reflections: 0.2266
• Weighted residual factors for all reflections included in the refinement: 0.2392
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No