Information card for entry 7207192

Structure parameters

• Formula: C14 H17 I N2 S
• Calculated formula: C14 H17 I N2 S
• SMILES: [I-].s1c(N(C)C)ccc1/C=C/c1cc[n+](cc1)C
• 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: 10.1143 ± 0.0005 Å
• b: 20.9362 ± 0.0013 Å
• c: 14.6323 ± 0.0007 Å
• α: 90°
• β: 104.153 ± 0.001°
• γ: 90°
• Cell volume: 3004.4 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0285
• Residual factor for significantly intense reflections: 0.0219
• Weighted residual factors for significantly intense reflections: 0.0452
• Weighted residual factors for all reflections included in the refinement: 0.0467
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No