Information card for entry 4134860

Structure parameters

• Formula: C47 H42 Cu N O2
• Calculated formula: C47 H42 Cu N O2
• SMILES: [Cu]1(OC(=CC(=[O]1)c1ccccc1)c1ccccc1)=C1N(C(c2c1cccc2)(c1ccccc1)c1ccccc1)c1c(cccc1C(C)C)C(C)C
• 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: 9.793 ± 0.005 Å
• b: 10.8202 ± 0.0016 Å
• c: 18.064 ± 0.003 Å
• α: 97.741 ± 0.011°
• β: 97.949 ± 0.007°
• γ: 105.42 ± 0.03°
• Cell volume: 1797.8 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0456
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections included in the refinement: 0.0839
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No