Information card for entry 7131873

Structure parameters

• Formula: C40 H24 Cl2 F6 N4
• Calculated formula: C40 H24 Cl2 F6 N4
• Title of publication: A transition metal- and photosensitizer-free approach for site-selective (hetero)arylation of polychlorinated heteroarenes
• Authors of publication: Cheng, Xiuliang; He, Yuhang; Song, Silin; Lin, Yu-Mei; Gong, Lei
• Journal of publication: Chemical Communications
• Year of publication: 2023
• a: 31.8395 ± 0.0003 Å
• b: 31.8395 ± 0.0003 Å
• c: 8.583 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 7535.33 ± 0.13 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No