Information card for entry 7203365

Structure parameters

• Formula: C26 H26 N2 O3 S
• Calculated formula: C26 H26 N2 O3 S
• SMILES: S(=O)(=O)([O-])c1cc2c(cc1)cccc2.[n+]1(ccc(cc1)/C=C/c1ccc(cc1)N(C)C)C
• Title of publication: Synthesis and crystal structure of a new stilbazolium salt with large second-order optical nonlinearity
• Authors of publication: Blanca Ruiz; Zhou Yang; Volker Gramlich; Mojca Jazbinsek; Peter Günter
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2006
• Journal volume: 16
• Journal issue: 27
• Pages of publication: 2839
• a: 7.864 ± 0.004 Å
• b: 8.054 ± 0.004 Å
• c: 9.893 ± 0.005 Å
• α: 70.04 ± 0.05°
• β: 73.31 ± 0.05°
• γ: 83.69 ± 0.05°
• Cell volume: 564.1 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.215
• Residual factor for significantly intense reflections: 0.1299
• Weighted residual factors for significantly intense reflections: 0.2828
• Weighted residual factors for all reflections included in the refinement: 0.3389
• Goodness-of-fit parameter for all reflections included in the refinement: 0.622
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No