Information card for entry 4109169

Structure parameters

• Chemical name: 3,5-dimethyl-4-(1,3,5-trimethyl-1H-pyridin-4-ylidene)-cyclohexa-2,5-Dienone
• Formula: C17 H23 I N Na O2
• Calculated formula: C17 H23 I N Na O2
• SMILES: [Na]1(I)([OH]C)[O](c2cc(c(c(c2)C)c2c(c[n+](cc2C)C)C)C)[Na](I)([OH]C)[O]1c1cc(c(c(c1)C)c1c(c[n+](cc1C)C)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: 12.235 ± 0.0007 Å
• b: 12.985 ± 0.0007 Å
• c: 12.7805 ± 0.0007 Å
• α: 90°
• β: 110.207 ± 0.0008°
• γ: 90°
• Cell volume: 1905.48 ± 0.18 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0275
• Residual factor for significantly intense reflections: 0.0236
• Weighted residual factors for significantly intense reflections: 0.0605
• Weighted residual factors for all reflections included in the refinement: 0.0634
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No