Information card for entry 4003408

Structure parameters

• Chemical name: 1,2,3,5-tetrakis(carbazol-9-yl)-4,6-dicyanobenzene, tetrahydrofuran solvate
• Formula: C68 H56 N6 O3
• Calculated formula: C68 H56 N6 O3
• SMILES: n1(c2c(c(n3c4ccccc4c4ccccc34)c(n3c4ccccc4c4ccccc34)c(n3c4ccccc4c4ccccc34)c2C#N)C#N)c2ccccc2c2ccccc12.O1CCCC1.O1CCCC1.O1CCCC1
• Title of publication: Persistent Dimer Emission in Thermally Activated Delayed Fluorescence Materials.
• Authors of publication: Etherington, Marc K.; Kukhta, Nadzeya A.; Higginbotham, Heather F.; Danos, Andrew; Bismillah, Aisha N.; Graves, David R.; McGonigal, Paul R.; Haase, Nils; Morherr, Antonia; Batsanov, Andrei S.; Pflumm, Christof; Bhalla, Vandana; Bryce, Martin R.; Monkman, Andrew P.
• Journal of publication: The journal of physical chemistry. C, Nanomaterials and interfaces
• Year of publication: 2019
• Journal volume: 123
• Journal issue: 17
• Pages of publication: 11109 - 11117
• a: 13.2748 ± 0.0005 Å
• b: 23.4797 ± 0.0009 Å
• c: 17.4296 ± 0.0006 Å
• α: 90°
• β: 100.334 ± 0.0015°
• γ: 90°
• Cell volume: 5344.5 ± 0.3 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• 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: 0.0677
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.1225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No