Information card for entry 7123531

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: 6.0342 ± 0.00009 Å
• b: 11.41823 ± 0.00012 Å
• c: 11.96434 ± 0.00012 Å
• α: 90°
• β: 96.3702 ± 0.001°
• γ: 90°
• Cell volume: 819.252 ± 0.017 ų
• Cell temperature: 100 ± 0.7 K
• Ambient diffraction temperature: 100 ± 0.7 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: 0.0261
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0692
• Weighted residual factors for all reflections included in the refinement: 0.0692
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No