Information card for entry 7132081

Structure parameters

• Formula: C13 H6 F6 N2
• Calculated formula: C13 H6 F6 N2
• Title of publication: Synthesis of di/trifluoromethyl cyclopropane-dicarbonitriles via [2 + 1] annulation of fluoro-based diazoethanes with (alkylidene)malononitriles
• Authors of publication: Gao, Cheng-Feng; Chen, Yue-Ji; Nie, Jing; Zhang, Fa-Guang; Cheung, Chi Wai; Ma, Jun-An
• Journal of publication: Chemical Communications
• Year of publication: 2023
• a: 8.4191 ± 0.0009 Å
• b: 12.5633 ± 0.001 Å
• c: 12.8164 ± 0.0012 Å
• α: 90°
• β: 107.388 ± 0.01°
• γ: 90°
• Cell volume: 1293.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0831
• Residual factor for significantly intense reflections: 0.0693
• Weighted residual factors for significantly intense reflections: 0.215
• Weighted residual factors for all reflections included in the refinement: 0.2259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No