Information card for entry 7228160

Structure parameters

• Formula: C25 H15 F6 N
• Calculated formula: C25 H15 F6 N
• SMILES: C(c1ccccc1c1cccc(c1c1ccccn1)c1ccccc1C(F)(F)F)(F)(F)F
• Title of publication: Combination of RuCl3·xH2O with PEG ‒ a simple and recyclable catalytic system for direct arylation of heteroarenes via C‒H bond activation
• Authors of publication: Jian, Lei; He, Hai-Yu; Huang, Jin; Wu, Qian-Hui; Yuan, Mao-Lin; Fu, Hai-Yan; Zheng, Xue-Li; Chen, Hua; Li, Rui-Xiang
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 38
• Pages of publication: 23515
• a: 8.6865 ± 0.0003 Å
• b: 11.0532 ± 0.0004 Å
• c: 22.5491 ± 0.0008 Å
• α: 90°
• β: 95.493 ± 0.003°
• γ: 90°
• Cell volume: 2155.08 ± 0.13 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: 0.0696
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.172
• Weighted residual factors for all reflections included in the refinement: 0.1835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No