Information card for entry 4109172

Structure parameters

• Common name: TMC
• Formula: C28 H37 N3
• Calculated formula: C28 H36.079 N3
• 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: 15.6106 ± 0.0016 Å
• b: 16.1279 ± 0.0017 Å
• c: 19.714 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4963.3 ± 0.9 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1674
• Residual factor for significantly intense reflections: 0.0865
• Weighted residual factors for significantly intense reflections: 0.2419
• Weighted residual factors for all reflections included in the refinement: 0.31
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No