Information card for entry 7224955

Structure parameters

• Formula: C28 H20 N2 O2
• Calculated formula: C28 H20 N2 O2
• SMILES: O=C1ON=C(C\1=C\c1ccc(N(c2ccccc2)c2ccccc2)cc1)c1ccccc1
• Title of publication: Molecular design on isoxazolone-based derivatives with large second-order harmonic generation effect and terahertz wave generation
• Authors of publication: Zhang, Xinyuan; Jiang, Xingxing; Liu, Pengxiang; Li, Yin; Tu, Heng; Lin, Zheshuai; Xu, Degang; Zhang, Guochun; Wu, Yicheng; Yao, Jianquan
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 20
• Pages of publication: 3667
• a: 11.55 ± 0.002 Å
• b: 11.294 ± 0.002 Å
• c: 33.009 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4305.9 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0905
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No