Information card for entry 4109168

Structure parameters

• Chemical name: 4-(4-Hydroxy-2,6-dimethyl-phenyl)-1,3,5-trimethyl-pyridiniumiodide
• Formula: C16 H22 I N O2
• Calculated formula: C16 H22 I N O2
• SMILES: [I-].Oc1cc(c(c2c(c[n+](cc2C)C)C)c(c1)C)C.O
• Title of publication: Ultralarge Hyperpolarizability Twisted π-Electron System Electro-Optic Chromophores: Synthesis, Solid-State and Solution-Phase Structural Characteristics, Electronic Structures, Linear and Nonlinear Optical Properties, and Computational Studies
• Authors of publication: Hu Kang; Antonio Facchetti; Hua Jiang; Elena Cariati; Stefania Righetto; Renato Ugo; Cristiano Zuccaccia; Alceo Macchioni; Charlotte L. Stern; Zhifu Liu; Seng-Tiong Ho; Eric C. Brown; Mark A. Ratner; Tobin J. Marks
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 3267 - 3286
• a: 27.251 ± 0.007 Å
• b: 11.561 ± 0.0018 Å
• c: 11.868 ± 0.003 Å
• α: 90°
• β: 109.661 ± 0.015°
• γ: 90°
• Cell volume: 3521 ± 1.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0756
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No