Information card for entry 4132596

Structure parameters

• Formula: C57 H48 Cl7 Cu Fe N2 O2
• Calculated formula: C57 H48 Cl7 Cu Fe N2 O2
• SMILES: [Cu](Cl)=C1N(C=C2N1[c]13[c]4([Fe]56789%101([c]1([C]8([c]7([c]6([c]51c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)[cH]4[cH]9[cH]3%10)C(=C2)C)c1c(OC)cccc1OC.ClCCl.ClCCl.ClCCl
• 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: 15.6465 ± 0.0004 Å
• b: 16.924 ± 0.0004 Å
• c: 19.6011 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5190.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.04 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: 0.0574
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1319
• Weighted residual factors for all reflections included in the refinement: 0.1371
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No