Information card for entry 4134856

Structure parameters

• Formula: C42 H46 Cu N
• Calculated formula: C42 H46 Cu N
• SMILES: [Cu]1234(=C5N(C(c6c5cccc6)(c5ccccc5)c5ccccc5)c5c(cccc5C(C)C)C(C)C)[c]5([c]1([c]2([c]3([c]45C)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: 11.549 ± 0.002 Å
• b: 14.169 ± 0.007 Å
• c: 21.429 ± 0.004 Å
• α: 73.816 ± 0.01°
• β: 89.477 ± 0.015°
• γ: 88.83 ± 0.03°
• Cell volume: 3366.9 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0644
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No