Information card for entry 4132500

Structure parameters

• Formula: C27 H32 N4
• Calculated formula: C27 H32 N4
• Title of publication: Unprecedented Large Hyperpolarizability of Twisted Chromophores in Polar Media.
• Authors of publication: Lou, Alexander J.-T.; Righetto, Stefania; Barger, Christopher; Zuccaccia, Cristiano; Cariati, Elena; Macchioni, Alceo; Marks, Tobin J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 28
• Pages of publication: 8746 - 8755
• a: 9.1171 ± 0.0006 Å
• b: 17.2703 ± 0.0014 Å
• c: 15.3013 ± 0.0011 Å
• α: 90°
• β: 100.518 ± 0.004°
• γ: 90°
• Cell volume: 2368.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.97 K
• Number of distinct elements: 3
• 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: 0.1449
• Residual factor for significantly intense reflections: 0.1337
• Weighted residual factors for significantly intense reflections: 0.446
• Weighted residual factors for all reflections included in the refinement: 0.4662
• Goodness-of-fit parameter for all reflections included in the refinement: 2.109
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No