Information card for entry 4507088

Structure parameters

• Formula: C17 H19 F3 N2 O3 S
• Calculated formula: C17 H19 F3 N2 O3 S
• SMILES: N(C)(C)c1ccc(cc1)/C=C/c1cc[n+](cc1)C.S(=O)(=O)([O-])C(F)(F)F
• 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: 17.5 ± 0.012 Å
• b: 7.605 ± 0.005 Å
• c: 13.547 ± 0.009 Å
• α: 90°
• β: 93.708 ± 0.013°
• γ: 90°
• Cell volume: 1799 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0728
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.1321
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No