Information card for entry 4134858

Structure parameters

• Formula: C44 H39 Cu N2
• Calculated formula: C44 H39 Cu N2
• SMILES: [Cu](n1c2ccccc2c2ccccc12)=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: 14.836 ± 0.005 Å
• b: 12.399 ± 0.005 Å
• c: 18.325 ± 0.008 Å
• α: 90°
• β: 98.24 ± 0.02°
• γ: 90°
• Cell volume: 3336 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0554
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No