Information card for entry 4134985

Structure parameters

• Formula: C13 H11 Cu F6 N2
• Calculated formula: C13 H11 Cu F6 N2
• SMILES: [Cu]1([n]2ccccc2c2[n]1cccc2)(C)(C(F)(F)F)C(F)(F)F
• Title of publication: C(sp³)-CF₃ Reductive Elimination from a Five-Coordinate Neutral Copper(III) Complex.
• Authors of publication: Liu, Shuanshuan; Liu, He; Liu, Shihan; Lu, Zehai; Lu, Changhui; Leng, Xuebing; Lan, Yu; Shen, Qilong
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 21
• Pages of publication: 9785 - 9791
• a: 7.0283 ± 0.0016 Å
• b: 16.024 ± 0.004 Å
• c: 12.874 ± 0.003 Å
• α: 90°
• β: 92.36 ± 0.014°
• γ: 90°
• Cell volume: 1448.7 ± 0.6 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170.01 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: 0.1349
• Residual factor for significantly intense reflections: 0.08
• Weighted residual factors for significantly intense reflections: 0.1985
• Weighted residual factors for all reflections included in the refinement: 0.2318
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No