Information card for entry 7218757

Structure parameters

• Formula: C17 H16 N2 S
• Calculated formula: C17 H16 N2 S
• SMILES: s1cccc1/C=C/C1=CC(=C(C#N)C#N)CC(C1)(C)C
• Title of publication: Synthesis, crystal growth, and second-order nonlinear optical properties of new configurationally locked polyene derivatives
• Authors of publication: Zhang, Xinyuan; Jiang, Xingxing; Li, Yin; Lin, Zheshuai; Zhang, Guochun; Wu, Yicheng
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 5
• Pages of publication: 1050
• a: 8.241 ± 0.002 Å
• b: 9.61 ± 0.003 Å
• c: 9.79 ± 0.003 Å
• α: 87.334 ± 0.009°
• β: 71.536 ± 0.008°
• γ: 84.334 ± 0.009°
• Cell volume: 731.7 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0484
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0847
• Weighted residual factors for all reflections included in the refinement: 0.0884
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No