Information card for entry 1547266

Structure parameters

• Formula: C11 H11 Cl3 N2 Zn
• Calculated formula: C11 H11 Cl3 N2 Zn
• SMILES: [Zn](Cl)(Cl)(Cl)[n]1ccc(c2cc[n+](cc2)C)cc1
• Title of publication: Second-order nonlinear optical switch with the record-high contrast for a photochromic and thermochromic bistable crystal
• Authors of publication: Xing, Xiu-Shuang; Sa, Rongjian; Li, Pei-Xin; Zhang, Ning-Ning; Zhou, Zhong-Yuan; Liu, Bin-Wen; Liu, Jie; Wang, Ming-Sheng; Guo, Guo-Cong
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 13.791 ± 0.003 Å
• b: 21.838 ± 0.004 Å
• c: 14.457 ± 0.003 Å
• α: 90°
• β: 107.005 ± 0.005°
• γ: 90°
• Cell volume: 4163.6 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0507
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.141
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No