Information card for entry 4003416

Structure parameters

• Chemical name: 1,2,3,5-tetrakis(carbazol-9-yl)-4,6-dicyanobenzene, acetonitrile solvate
• Formula: C59.6 H37.4 N7.8
• Calculated formula: C58.719 H35.9 N7.30233
• 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: 70.128 ± 0.003 Å
• b: 21.4702 ± 0.0008 Å
• c: 18.5758 ± 0.0007 Å
• α: 90°
• β: 94.086 ± 0.002°
• γ: 90°
• Cell volume: 27897.8 ± 1.9 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2128
• Residual factor for significantly intense reflections: 0.0829
• Weighted residual factors for significantly intense reflections: 0.1744
• Weighted residual factors for all reflections included in the refinement: 0.227
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No