Information card for entry 7131294

Structure parameters

• Chemical name: Tri-nuclear complex of copper(I) iodide with tris(2-pyridyl) phosphine and triphenylphosphine (benzonitrile solvate)
• Formula: C58 H47 Cu3 I3 N4 P3
• Calculated formula: C58 H47 Cu3 I3 N4 P3
• SMILES: [I]1[Cu]23([I][Cu]13([I]2)[P](c1ccccc1)(c1ccccc1)c1ccccc1)[P]12c3[n]([Cu]([P](c4ccccc4)(c4ccccc4)c4ccccc4)([n]4c1cccc4)[n]1ccccc21)cccc3.N#Cc1ccccc1
• Title of publication: A new subclass of copper(I) hybrid emitters showing TADF with near-unity quantum yields and a strong solvatochromic effect.
• Authors of publication: Baranov, Andrey Yu; Rakhmanova, Mariana I.; Hei, Xiuze; Samsonenko, Denis G.; Stass, Dmitri V.; Bagryanskaya, Irina Yu; Ryzhikov, Maxim R.; Fedin, Vladimir P.; Li, Jing; Artem'ev, Alexander V.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 20
• Pages of publication: 2923 - 2926
• a: 17.1143 ± 0.001 Å
• b: 17.8898 ± 0.0011 Å
• c: 18.7126 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5729.3 ± 0.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0795
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0845
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No