Information card for entry 7237870

Structure parameters

• Formula: C12 H9 N Se
• Calculated formula: C12 H9 N Se
• Title of publication: The effect of a heavy atom on the radiative pathways of an emitter with dual conformation, thermally-activated delayed fluorescence and room temperature phosphorescence
• Authors of publication: de Sa Pereira, Daniel; Lee, Dong Ryun; Kukhta, Nadzeya A.; Lee, Kyung Hyung; Kim, Cho Long; Batsanov, Andrei S.; Lee, Jun Yeob; Monkman, Andrew P.
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2019
• Journal volume: 7
• Journal issue: 34
• Pages of publication: 10481
• a: 5.9066 ± 0.0004 Å
• b: 7.9984 ± 0.0005 Å
• c: 20.6824 ± 0.0012 Å
• α: 90°
• β: 93.912 ± 0.002°
• γ: 90°
• Cell volume: 974.83 ± 0.11 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: 0.0571
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0647
• Weighted residual factors for all reflections included in the refinement: 0.0696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No