Information card for entry 4003407

Structure parameters

• Chemical name: 2-(3-bromocarbazole-9-yl)-1,3,5-trikis(carbazol-9-yl)-4,6-dicyanobenzene, acetonitrile solvate
• Formula: C60 H37 Br N8
• Calculated formula: C60 H37 Br N8
• 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: 10.8305 ± 0.0009 Å
• b: 19.5979 ± 0.0016 Å
• c: 22.3531 ± 0.0018 Å
• α: 90°
• β: 102.385 ± 0.003°
• γ: 90°
• Cell volume: 4634.1 ± 0.7 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: 0.0992
• Residual factor for significantly intense reflections: 0.0818
• Weighted residual factors for significantly intense reflections: 0.1753
• Weighted residual factors for all reflections included in the refinement: 0.1813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.281
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No