Information card for entry 4127780

Structure parameters

• Common name: MAACCuCzCN2
• Formula: C44 H49 Cu N5 O
• Calculated formula: C44 H48 Cu N5 O
• SMILES: [Cu](n1c2c(c3c1ccc(c3)C#N)cc(cc2)C#N)=C1N(c2c(cccc2C(C)C)C(C)C)C(=O)C(CN1c1c(C(C)C)cccc1C(C)C)(C)C
• Title of publication: Highly Efficient Photo- and Electroluminescence from Two-Coordinate Cu(I) Complexes Featuring Nonconventional N-Heterocyclic Carbenes.
• Authors of publication: Shi, Shuyang; Jung, Moon Chul; Coburn, Caleb; Tadle, Abegail; Sylvinson M R, Daniel; Djurovich, Peter I.; Forrest, Stephen R.; Thompson, Mark E.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 8
• Pages of publication: 3576 - 3588
• a: 21.45 ± 0.004 Å
• b: 16.176 ± 0.003 Å
• c: 23.183 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8044 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0501
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0815
• Weighted residual factors for all reflections included in the refinement: 0.0898
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No