Information card for entry 7123650

Structure parameters

• Formula: C23 H21 N O4 S2
• Calculated formula: C23 H21 N O4 S2
• Title of publication: Rational structural design of benzothiazolium-based crystal HDB-T with high nonlinearity and efficient terahertz-wave generation
• Authors of publication: Shi, Jingkai; Liang, Fei; He, Yixin; Zhang, Xinyuan; Lin, Zheshuai; Xu, De Gang; Hu, Zhanggui; Yao, Jianquan; Wu, Yicheng
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 15.6034 ± 0.0001 Å
• b: 6.9414 ± 0.0001 Å
• c: 19.1717 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2076.48 ± 0.04 ų
• Cell temperature: 230 ± 2 K
• Ambient diffraction temperature: 230 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0366
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No