Information card for entry 4124747

Structure parameters

• Formula: C28 H36 Cl2 N3
• Calculated formula: C28 H36 Cl2 N3
• Title of publication: Ultra-High-Response, Multiply Twisted Electro-optic Chromophores: Influence of π-System Elongation and Interplanar Torsion on Hyperpolarizability.
• Authors of publication: Shi, Yanrong; Frattarelli, David; Watanabe, Naoki; Facchetti, Antonio; Cariati, Elena; Righetto, Stefania; Tordin, Elisa; Zuccaccia, Cristiano; Macchioni, Alceo; Wegener, Staci L.; Stern, Charlotte L.; Ratner, Mark A.; Marks, Tobin J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 39
• Pages of publication: 12521 - 12538
• a: 8.4759 ± 0.0019 Å
• b: 15.629 ± 0.004 Å
• c: 20.955 ± 0.005 Å
• α: 90°
• β: 97.777 ± 0.004°
• γ: 90°
• Cell volume: 2750.4 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.1573
• Residual factor for significantly intense reflections: 0.109
• Weighted residual factors for significantly intense reflections: 0.2798
• Weighted residual factors for all reflections included in the refinement: 0.3094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No