Information card for entry 4507085

Structure parameters

• Formula: C23 H27 N3 O3 S
• Calculated formula: C23 H27 N3 O3 S
• SMILES: S(=O)(=O)(c1cc(ccc1N)C)[O-].[n+]1(ccc(/C=C/c2ccc(N(C)C)cc2)cc1)C
• Title of publication: Engineering of Acentric Stilbazolium Salts with Large Second-Order Optical Nonlinearity and Enhanced Environmental Stability
• Authors of publication: Sun, Zhihua; Liu, Xitao; Wang, Xinqiang; Li, Lina; Shi, Xiaojun; Li, Shigeng; Ji, Chengmin; Luo, Junhua; Hong, Maochun
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 12
• Pages of publication: 6181
• a: 7.2651 ± 0.0006 Å
• b: 8.983 ± 0.002 Å
• c: 10.109 ± 0.0015 Å
• α: 97.82 ± 0.08°
• β: 110.42 ± 0.05°
• γ: 112.3 ± 0.06°
• Cell volume: 543.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0719
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.174
• Weighted residual factors for all reflections included in the refinement: 0.1914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No