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Information card for entry 7205372
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Coordinates | 7205372.cif |
---|---|
Original paper (by DOI) | HTML |
External links | ChemSpider |
Chemical name | 4-(4-(dimethylamino)styryl)-1-(2,5-dimethylbenzyl)pyridinium 4-methylbenzenesulfonate |
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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 Å3 |
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 |
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