Information card for entry 4134859

Structure parameters

• Formula: C32 H31 Br Cu N
• Calculated formula: C32 H31 Br Cu N
• SMILES: Br[Cu]=C1N(C(c2ccccc12)(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: 10.565 ± 0.007 Å
• b: 10.704 ± 0.006 Å
• c: 12.752 ± 0.007 Å
• α: 92.177 ± 0.01°
• β: 95.452 ± 0.01°
• γ: 116.018 ± 0.018°
• Cell volume: 1285 ± 1.3 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: 0.0611
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No