Information card for entry 1550658

Structure parameters

• Formula: C20 H20 F6 N P
• Calculated formula: C20 H20 F6 N P
• SMILES: [P](F)(F)(F)(F)(F)[F-].c12C([n+]3c(c1cccc2)cccc3)(/C=C/C(=C)C)C1CC1
• Title of publication: Rhodium(III)-Catalyzed Diverse [4+1] Annulation of Arenes with 1,3-Enynes via sp3/sp2 C-H Activation and 1,4-Rhodium Migration
• Authors of publication: Bai, Da-Chang; xia, jintao; song, fangfang; li, xueyan; Liu, Bingxian; liu, lihong; zheng, guangfan; Yang, Xifa; Sun, Jiaqiong; Li, Xingwei
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 8.9088 ± 0.0001 Å
• b: 16.7762 ± 0.0003 Å
• c: 13.3993 ± 0.0002 Å
• α: 90°
• β: 101.004 ± 0.001°
• γ: 90°
• Cell volume: 1965.78 ± 0.05 ų
• Cell temperature: 296.6 ± 0.4 K
• Ambient diffraction temperature: 296.6 ± 0.4 K
• Number of distinct elements: 5
• 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: 0.0801
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.2065
• Weighted residual factors for all reflections included in the refinement: 0.2163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No