Information card for entry 7129418

Structure parameters

• Formula: C11 H8 O S
• Calculated formula: C11 H8 O S
• SMILES: s1cccc1C(=O)c1ccccc1
• 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: 7.6504 ± 0.0004 Å
• b: 10.252 ± 0.0005 Å
• c: 11.9536 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 937.54 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0382
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No