Information card for entry 4109166

Structure parameters

• Chemical name: 4-(4-Methoxy-2,6-dimethyl-phenyl)-1,3,5-trimethyl-pyridiniumiodide
• Formula: C17 H22 I N O
• Calculated formula: C17 H22 I N O
• SMILES: [I-].[n+]1(cc(c(c(c1)C)c1c(C)cc(cc1C)OC)C)C
• 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: 12.834 ± 0.002 Å
• b: 17.241 ± 0.003 Å
• c: 7.9026 ± 0.0013 Å
• α: 90°
• β: 100.799 ± 0.011°
• γ: 90°
• Cell volume: 1717.6 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• 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: 0.0381
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0659
• Weighted residual factors for all reflections included in the refinement: 0.072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No