Information card for entry 4130856

Structure parameters

• Formula: C32 H34 Cu F4 N3 O2
• Calculated formula: C32 H34 Cu F4 N3 O2
• SMILES: [Cu](N(C(=O)OC(C)(C)C)c1c(c(cc(c1F)F)F)F)=C1N(C=CN1c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C
• 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: 9.9952 ± 0.0007 Å
• b: 11.0255 ± 0.0007 Å
• c: 16.6818 ± 0.0011 Å
• α: 107.292 ± 0.003°
• β: 93.899 ± 0.003°
• γ: 113.654 ± 0.003°
• Cell volume: 1570.52 ± 0.19 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1131
• Weighted residual factors for all reflections included in the refinement: 0.1289
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No