Information card for entry 7129415

Structure parameters

• Formula: C36 H40 N6 O2 Se2
• Calculated formula: C36 H40 N6 O2 Se2
• SMILES: [Se]([Se]c1c(nc(N2CCCCC2)c2c1cc(c(c2OC)C#N)C)C)c1c(nc(N2CCCCC2)c2c1cc(c(c2OC)C#N)C)C
• Title of publication: Selenium atoms induce organic doped system to produce pure phosphorescence emission
• Authors of publication: Zhang, Xinyu; Wang, Dan; Lei, yunxiang; Liu, Miaochang; Cai, Zhengxu; Wu, Huayue; Shen, Guomin; Huang, Xiaobo; Dong, Yuping
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 37.8827 ± 0.001 Å
• b: 8.5799 ± 0.0003 Å
• c: 21.8681 ± 0.0006 Å
• α: 90°
• β: 103.021 ± 0.001°
• γ: 90°
• Cell volume: 6925 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0517
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections included in the refinement: 0.0863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No