Information card for entry 7218760

Structure parameters

• Formula: C23 H26 N2
• Calculated formula: C23 H26 N2
• SMILES: N#CC(=C1C=C(/C=C/c2ccc(cc2)C(C)(C)C)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: 8.7434 ± 0.0013 Å
• b: 13.538 ± 0.002 Å
• c: 17.321 ± 0.003 Å
• α: 88.079 ± 0.005°
• β: 84.857 ± 0.005°
• γ: 77.108 ± 0.005°
• Cell volume: 1990.3 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0844
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1246
• Weighted residual factors for all reflections included in the refinement: 0.1395
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No