Information card for entry 4003418

Structure parameters

• Chemical name: 1,2,3,5-tetrakis(3,6-tertbutylcarbazol-9-yl)-4,6-dicyanobenzene, cyclohexane disolvate
• Formula: C100 H120 N6
• Calculated formula: C88 H96 N6
• 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: 11.9194 ± 0.0004 Å
• b: 18.1784 ± 0.0006 Å
• c: 20.0895 ± 0.0007 Å
• α: 97.775 ± 0.002°
• β: 99.395 ± 0.002°
• γ: 101.293 ± 0.002°
• Cell volume: 4148 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1186
• Residual factor for significantly intense reflections: 0.069
• Weighted residual factors for significantly intense reflections: 0.1688
• Weighted residual factors for all reflections included in the refinement: 0.1994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No