Information card for entry 7114612

Structure parameters

• Formula: C35 H36 B Cu N4
• Calculated formula: C35 H36 B Cu N4
• SMILES: [B]1(c2cccc[n]2[Cu](=C2N(c3c(cccc3)N2c2cc(cc(c2)C)C)c2cc(cc(c2)C)C)[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: 11.595 ± 0.0005 Å
• b: 11.6113 ± 0.0005 Å
• c: 24.245 ± 0.001 Å
• α: 95.896 ± 0.001°
• β: 102.601 ± 0.001°
• γ: 102.694 ± 0.001°
• Cell volume: 3068.5 ± 0.2 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: 0.0784
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No