Information card for entry 4132597

Structure parameters

• Formula: C34 H34 Cl Cu Fe N2 O
• Calculated formula: C34 H34 Cl Cu Fe N2 O
• SMILES: [Cu](Cl)=C1N2[c]34[c]5([Fe]6789%10%113([c]3([c]6([c]7([c]8([c]93C)C)C)C)C)[cH]4[cH]%10[cH]5%11)C(=CC2=CN1c1c(OC)cc(cc1)c1ccccc1)C
• 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: 18.3929 ± 0.0016 Å
• b: 9.5949 ± 0.0008 Å
• c: 18.9878 ± 0.0017 Å
• α: 90°
• β: 96.359 ± 0.005°
• γ: 90°
• Cell volume: 3330.3 ± 0.5 ų
• Cell temperature: 250 ± 2 K
• Ambient diffraction temperature: 249.99 K
• Number of distinct elements: 7
• Space group number: 3
• Hermann-Mauguin space group symbol: P 1 2 1
• Hall space group symbol: P 2y
• Residual factor for all reflections: 0.134
• Residual factor for significantly intense reflections: 0.0691
• Weighted residual factors for significantly intense reflections: 0.163
• Weighted residual factors for all reflections included in the refinement: 0.2034
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No