Information card for entry 7241452

Structure parameters

• Chemical name: DOST
• Formula: C23 H25 N O5 S
• Calculated formula: C23 H25 N O5 S
• SMILES: S(=O)(=O)([O-])c1ccc(C)cc1.O(c1c(OC)ccc(/C=C/c2cc[n+](cc2)C)c1)C
• Title of publication: Synthesis, growth, structure analysis and performance characterization of DOST crystal: a nonlinear functional material with a wide range of applications
• Authors of publication: Yu, Zhe; Wang, Tianhua; Wang, Guanjun; Xu, Kai; Cui, Qingtang; Cao, Lifeng; Teng, Bing
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 6.9033 ± 0.0007 Å
• b: 21.7637 ± 0.0019 Å
• c: 7.8394 ± 0.0006 Å
• α: 90°
• β: 116.004 ± 0.003°
• γ: 90°
• Cell volume: 1058.57 ± 0.17 ų
• Cell temperature: 260 ± 2 K
• Ambient diffraction temperature: 260 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: 0.0798
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.1078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No