Information card for entry 1566732

Structure parameters

• Formula: C22 H9 Br N4 S
• Calculated formula: C22 H9 Br N4 S
• Title of publication: Cocrystallization Tailoring Radiative Decay Pathways for Thermally Activated Delayed Fluorescence and Room Temperature Phosphorescence Emission
• Authors of publication: Liu, Kun; Li, Shuai; Fu, Liyuan; Lei, Yilong; Liao, Qing; Fu, Hongbing
• Journal of publication: Nanoscale
• Year of publication: 2022
• a: 7.4921 ± 0.0015 Å
• b: 8.1212 ± 0.0016 Å
• c: 30.277 ± 0.006 Å
• α: 90°
• β: 92.33 ± 0.03°
• γ: 90°
• Cell volume: 1840.7 ± 0.6 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• 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: 0.0817
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1379
• Weighted residual factors for all reflections included in the refinement: 0.1506
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No