Information card for entry 7123532

Structure parameters

• Formula: C18 H19 B O2 S2
• Calculated formula: C18 H19 B O2 S2
• 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: 6.4631 ± 0.0001 Å
• b: 10.9896 ± 0.0002 Å
• c: 11.8559 ± 0.0003 Å
• α: 90°
• β: 90.511 ± 0.002°
• γ: 90°
• Cell volume: 842.05 ± 0.03 ų
• Cell temperature: 100 ± 0.9 K
• Ambient diffraction temperature: 100 ± 0.9 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0456
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1274
• Weighted residual factors for all reflections included in the refinement: 0.1275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No