Information card for entry 7207193

Structure parameters

• Formula: C20 H24 N2 O5 S2
• Calculated formula: C20 H24 N2 O5 S2
• Title of publication: Synthesis and characterization of thienyl-substituted pyridinium salts for second-order nonlinear optics
• Authors of publication: Li, Liang; Cui, Huijuan; Yang, Zhou; Tao, Xutang; Lin, Xinsong; Ye, Ning; Yang, Huai
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 3
• Pages of publication: 1031
• a: 9.621 ± 0.007 Å
• b: 15.234 ± 0.011 Å
• c: 13.948 ± 0.01 Å
• α: 90°
• β: 93.849 ± 0.014°
• γ: 90°
• Cell volume: 2040 ± 3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0713
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1321
• Weighted residual factors for all reflections included in the refinement: 0.1368
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No