Information card for entry 7207194

Structure parameters

• Formula: C22 H29 N3 O4 S2
• Calculated formula: C22 H27 N3 O4 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: 7.965 ± 0.003 Å
• b: 16.675 ± 0.005 Å
• c: 17.439 ± 0.006 Å
• α: 90°
• β: 100.69 ± 0.005°
• γ: 90°
• Cell volume: 2276 ± 1.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0657
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1501
• Weighted residual factors for all reflections included in the refinement: 0.1561
• Goodness-of-fit parameter for all reflections included in the refinement: 1.162
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No