Information card for entry 4003414

Structure parameters

• Chemical name: 1,2,3,5-tetrakis(carbazol-9-yl)-4,6-dicyanobenzene, mixed solvate
• Formula: C60.4 H41.2 Cl1.6 N6 O0.8
• Calculated formula: C60 H39 Cl1.6 N6 O0.8
• SMILES: n1(c2c(c(n3c4ccccc4c4ccccc34)c(n3c4ccccc4c4ccccc34)c(n3c4ccccc4c4ccccc34)c2C#N)C#N)c2ccccc2c2ccccc12.ClCCl.O=C(C)C
• 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: 13.0766 ± 0.0012 Å
• b: 13.5258 ± 0.0013 Å
• c: 15.2752 ± 0.0013 Å
• α: 80.949 ± 0.004°
• β: 66.259 ± 0.003°
• γ: 71.062 ± 0.004°
• Cell volume: 2338.1 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 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: 0.0705
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1223
• Weighted residual factors for all reflections included in the refinement: 0.1323
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No