Information card for entry 7218761

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: 5.9789 ± 0.0015 Å
• b: 7.3765 ± 0.0018 Å
• c: 43.952 ± 0.011 Å
• α: 90°
• β: 91.422 ± 0.004°
• γ: 90°
• Cell volume: 1937.8 ± 0.8 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 3
• 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: 0.0993
• Residual factor for significantly intense reflections: 0.0892
• Weighted residual factors for significantly intense reflections: 0.2023
• Weighted residual factors for all reflections included in the refinement: 0.2094
• 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