Information card for entry 7123533

Structure parameters

• Formula: C18 H19 B O3 S
• Calculated formula: C18 H19 B O3 S
• Title of publication: Achieving high-efficiency purely organic room-temperature phosphorescence from boronic ester substitution of phenoxathiine
• Authors of publication: Li, Mengke; Cai, Xinyi; Qiao, Zhenyang; Liu, Kunkun; Xie, Wentao; Wang, Liangying; Zheng, Nan; Su, Shi-Jian
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 13.1723 ± 0.0002 Å
• b: 13.1966 ± 0.0002 Å
• c: 15.7921 ± 0.0001 Å
• α: 111.015 ± 0.001°
• β: 97.991 ± 0.001°
• γ: 97.281 ± 0.001°
• Cell volume: 2490.93 ± 0.06 ų
• Cell temperature: 100.1 ± 0.9 K
• Ambient diffraction temperature: 100.1 ± 0.9 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0348
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.0885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No