Information card for entry 7129625

Structure parameters

• Formula: C30 H20 F3 N3 O2 S
• Calculated formula: C30 H20 F3 N3 O2 S
• Title of publication: Ni(II)-catalyzed C–H hydroarylation of diarylacetylenes with imidazolium salts
• Authors of publication: Wang, Tianbao; Zheng, Xuesong; Zheng, Qinze; Zhou, Fulin; Wang, Linhua; Gao, Ge
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 4.965 ± 0.003 Å
• b: 14.177 ± 0.008 Å
• c: 18.008 ± 0.011 Å
• α: 108.736 ± 0.014°
• β: 92.409 ± 0.013°
• γ: 93.037 ± 0.014°
• Cell volume: 1196.4 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2783
• Residual factor for significantly intense reflections: 0.0937
• Weighted residual factors for significantly intense reflections: 0.1769
• Weighted residual factors for all reflections included in the refinement: 0.2594
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No