Information card for entry 7237900

Structure parameters

• Formula: C30 H34 N2
• Calculated formula: C30 H34 N2
• Title of publication: Revealing resonance effects and intramolecular dipole interactions in the positional isomers of benzonitrile-core thermally activated delayed fluorescence materials
• Authors of publication: Kukhta, Nadzeya A.; Higginbotham, Heather F.; Matulaitis, Tomas; Danos, Andrew; Bismillah, Aisha N.; Haase, Nils; Etherington, Marc K.; Yufit, Dmitry S.; McGonigal, Paul R.; Gražulevičius, Juozas Vidas; Monkman, Andrew P.
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2019
• Journal volume: 7
• Journal issue: 30
• Pages of publication: 9184
• a: 10.5606 ± 0.001 Å
• b: 13.2594 ± 0.0012 Å
• c: 17.6725 ± 0.0016 Å
• α: 90°
• β: 98.27 ± 0.004°
• γ: 90°
• Cell volume: 2448.9 ± 0.4 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0729
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No