Information card for entry 7114613

Structure parameters

• Formula: C33 H34 B Cu N6
• Calculated formula: C33 H34 B Cu N6
• SMILES: [B]1(c2cccc[n]2[Cu](=C2N(c3cc(cc(c3)C)C)c3c(N2c2cc(cc(c2)C)C)nccn3)[n]2c1cccc2)(C)C
• Title of publication: Control of emission colour with N-heterocyclic carbene (NHC) ligands in phosphorescent three-coordinate Cu(I) complexes
• Authors of publication: Valentina A. Krylova; Peter I. Djurovich; Brian L. Conley; Ralf Haiges; Matthew T. Whited; Travis J. Williams; Mark E. Thompson
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 7176
• a: 19.1311 ± 0.001 Å
• b: 8.4051 ± 0.0005 Å
• c: 19.2334 ± 0.001 Å
• α: 90°
• β: 107.483 ± 0.002°
• γ: 90°
• Cell volume: 2949.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0314
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0762
• Weighted residual factors for all reflections included in the refinement: 0.0783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No