Information card for entry 4124746

Structure parameters

• Formula: C22 H34 Cl0.33 N3
• Calculated formula: C19.7778 H24 Cl1.33333 N1.33333
• 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: 8.15 ± 0.0016 Å
• b: 34.91 ± 0.007 Å
• c: 14.88 ± 0.003 Å
• α: 90°
• β: 104.1 ± 0.03°
• γ: 90°
• Cell volume: 4106.1 ± 1.5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.4637
• Residual factor for significantly intense reflections: 0.1356
• Weighted residual factors for significantly intense reflections: 0.3022
• Weighted residual factors for all reflections included in the refinement: 0.4347
• Goodness-of-fit parameter for all reflections included in the refinement: 0.819
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No