Information card for entry 7123649

Structure parameters

• Formula: C25 H25 N O4 S2
• Calculated formula: C25 H25 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: 8.5863 ± 0.0001 Å
• b: 12.974 ± 0.0001 Å
• c: 20.24 ± 0.0002 Å
• α: 90°
• β: 101.144 ± 0.001°
• γ: 90°
• Cell volume: 2212.2 ± 0.04 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0356
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.0852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No