Information card for entry 7131292

Structure parameters

• Formula: C55.5 H51 Cu3 I3 N3 O1.5 P3
• Calculated formula: C51 H42 Cu3 I3 N3 P3
• 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: 16.0496 ± 0.0008 Å
• b: 18.367 ± 0.0007 Å
• c: 18.5626 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5471.9 ± 0.4 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 7
• 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: 0.0458
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No