Information card for entry 7205372

Structure parameters

• Chemical name: 4-(4-(dimethylamino)styryl)-1-(2,5-dimethylbenzyl)pyridinium 4-methylbenzenesulfonate
• Formula: C31 H34 N2 O3 S
• Calculated formula: C31 H34 N2 O3 S
• SMILES: S(=O)(=O)([O-])c1ccc(cc1)C.N(C)(C)c1ccc(cc1)/C=C/c1cc[n+](cc1)Cc1c(ccc(c1)C)C
• Title of publication: Acentric nonlinear optical N-benzyl stilbazolium crystals with high environmental stability and enhanced molecular nonlinearity in solid state
• Authors of publication: Kim, Pil-Joo; Jeong, Jae-Hyeok; Jazbinsek, Mojca; Kwon, Seong-Ji; Yun, Hoseop; Kim, Jong-Taek; Lee, Yoon Sup; Baek, In-Hyung; Rotermund, Fabian; Günter, Peter; Kwon, O-Pil
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 2
• Pages of publication: 444
• a: 7.6688 ± 0.0003 Å
• b: 15.188 ± 0.0006 Å
• c: 11.8332 ± 0.0005 Å
• α: 90°
• β: 101.347 ± 0.0011°
• γ: 90°
• Cell volume: 1351.32 ± 0.09 ų
• Cell temperature: 290 ± 1 K
• Ambient diffraction temperature: 290 ± 1 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: 0.0501
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No