Information card for entry 7239961

Structure parameters

• Formula: C9 H5 N O S
• Calculated formula: C9 H5 N O S
• SMILES: S(C#N)c1oc2c(c1)cccc2
• Title of publication: An electrochemical method for deborylative seleno/thiocyanation of arylboronic acids under catalyst- and oxidant-free conditions
• Authors of publication: He, Dongdong; Yao, Jiaojiao; Ma, Boling; Wei, Jinghao; Hao, Guangguo; Tuo, Xun; Guo, Shengmei; Fu, Zhengjiang; Cai, Hu
• Journal of publication: Green Chemistry
• Year of publication: 2020
• Journal volume: 22
• Journal issue: 5
• Pages of publication: 1559 - 1564
• a: 8.398 ± 0.005 Å
• b: 7.421 ± 0.005 Å
• c: 13.749 ± 0.007 Å
• α: 90°
• β: 99.9 ± 0.05°
• γ: 90°
• Cell volume: 844.1 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1066
• Residual factor for significantly intense reflections: 0.0905
• Weighted residual factors for significantly intense reflections: 0.1814
• Weighted residual factors for all reflections included in the refinement: 0.1828
• Goodness-of-fit parameter for all reflections included in the refinement: 3.633
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No