Information card for entry 4028738

Structure parameters

• Formula: C6 H15 Br Cu N
• Calculated formula: C6 H15 Br Cu N
• Title of publication: Trifluoromethylation of Aryl and Heteroaryl Halides with Fluoroform-Derived CuCF3: Scope, Limitations, and Mechanistic Features
• Authors of publication: Anton Lishchynskyi; Maxim A. Novikov; Eddy Martin; Eduardo C. Escudero-Adán; Petr Novák; Vladimir V. Grushin
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 11126 - 11146
• a: 12.1176 ± 0.0004 Å
• b: 12.1176 ± 0.0004 Å
• c: 12.1176 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1779.3 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 217
• Hermann-Mauguin space group symbol: I -4 3 m
• Hall space group symbol: I -4 2 3
• Residual factor for all reflections: 0.0138
• Residual factor for significantly intense reflections: 0.0135
• Weighted residual factors for significantly intense reflections: 0.0348
• Weighted residual factors for all reflections included in the refinement: 0.0349
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No