Information card for entry 4132598

Structure parameters

• Formula: C29 H32 Cl Cu Fe N2 O2
• Calculated formula: C29 H32 Cl Cu Fe N2 O2
• SMILES: [Cu](Cl)=C1N2[c]34[Fe]56789%10%11([c]%12([c]6(C)[c]%10(C)[c]8([c]9%12C)C)C)[cH]([cH]5[c]37C(=CC2=CN1c1c(OC)cccc1OC)C)[cH]4%11
• Title of publication: Enantioselective Synthesis of α-Amidoboronates Catalyzed by Planar-Chiral NHC-Cu(I) Complexes.
• Authors of publication: Schwamb, C. Benjamin; Fitzpatrick, Keegan P.; Brueckner, Alexander C.; Richardson, H. Camille; Cheong, Paul H.-Y.; Scheidt, Karl A.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 34
• Pages of publication: 10644 - 10648
• a: 11.4799 ± 0.001 Å
• b: 15.0428 ± 0.0013 Å
• c: 15.3127 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2644.3 ± 0.4 ų
• Cell temperature: 99.98 K
• Ambient diffraction temperature: 99.98 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0211
• Residual factor for significantly intense reflections: 0.0211
• Weighted residual factors for significantly intense reflections: 0.0558
• Weighted residual factors for all reflections included in the refinement: 0.0558
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No