Information card for entry 4132499

Structure parameters

• Formula: C117.71 H134 N16
• Calculated formula: C116.92 H144 N16
• 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: 10.2578 ± 0.0006 Å
• b: 13.5871 ± 0.0008 Å
• c: 18.479 ± 0.0011 Å
• α: 90°
• β: 104.03 ± 0.003°
• γ: 90°
• Cell volume: 2498.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.97 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0805
• Residual factor for significantly intense reflections: 0.0791
• Weighted residual factors for significantly intense reflections: 0.2109
• Weighted residual factors for all reflections included in the refinement: 0.2125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No