Information card for entry 4134857

Structure parameters

• Formula: C41 H46 Cu N O3
• Calculated formula: C41 H46 Cu N O3
• SMILES: C1(=[O][Cu](OC(=C1)C)=C1N(C(c2c1cccc2)(c1ccccc1)c1ccccc1)c1c(cccc1C(C)C)C(C)C)C.O1CCCC1
• Title of publication: Cyclic (amino)(aryl)carbenes (CAArCs) enter the field of chromophore ligands - Expanded π system leads to unusually deep red emitting Cu^I compounds.
• Authors of publication: Gernert, Markus; Balles-Wolf, Lukas; Kerner, Florian; M Uuml Ller, Ulrich; Schmiedel, Alexander; Holzapfel, Marco; Marian, Christel M.; Pflaum, Jens; Lambert, Christoph; Steffen, Andreas
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 23.615 ± 0.011 Å
• b: 10.033 ± 0.003 Å
• c: 14.816 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3510 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No