Information card for entry 4130851

Structure parameters

• Formula: C33 H30 Cu F5 N2
• Calculated formula: C33 H30 Cu F5 N2
• SMILES: C1(N(C=CN1c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C)=[Cu]c1c(F)c(F)c(F)c(F)c1F.c1ccccc1
• Title of publication: (NHC)Cu-Catalyzed Mild C-H Amidation of (Hetero)arenes with Deprotectable Carbamates: Scope and Mechanistic Studies.
• Authors of publication: Xie, Weilong; Yoon, Jung Hee; Chang, Sukbok
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 38
• Pages of publication: 12605 - 12614
• a: 8.4885 ± 0.0005 Å
• b: 22.9762 ± 0.0015 Å
• c: 15.9265 ± 0.001 Å
• α: 90°
• β: 99.651 ± 0.002°
• γ: 90°
• Cell volume: 3062.2 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1072
• Residual factor for significantly intense reflections: 0.0775
• Weighted residual factors for significantly intense reflections: 0.1956
• Weighted residual factors for all reflections included in the refinement: 0.2198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No