Information card for entry 7218759

Structure parameters

• Formula: C25 H22 N2
• Calculated formula: C25 H22 N2
• SMILES: N#CC(=C1C=C(\C=C\c2ccc(c3ccccc3)cc2)CC(C1)(C)C)C#N
• 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: 5.9539 ± 0.0012 Å
• b: 7.3758 ± 0.0015 Å
• c: 22.019 ± 0.005 Å
• α: 90°
• β: 91.787 ± 0.003°
• γ: 90°
• Cell volume: 966.5 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No