Information card for entry 7123534

Structure parameters

• Formula: C12 H8 O S
• Calculated formula: C12 H8 O 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: 5.8619 ± 0.0002 Å
• b: 7.6914 ± 0.0003 Å
• c: 20.4081 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 920.12 ± 0.06 ų
• Cell temperature: 110.2 ± 0.8 K
• Ambient diffraction temperature: 110.2 ± 0.8 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: 0.0683
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.1929
• Weighted residual factors for all reflections included in the refinement: 0.1948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No