Information card for entry 7233505

Structure parameters

• Formula: C18 H16 N2 O2
• Calculated formula: C18 H16 N2 O2
• SMILES: O1N=C(c2ccccc2)/C(=C/c2ccc(N(C)C)cc2)C1=O
• Title of publication: Synthesis of donor-acceptor molecules based on isoxazolones for investigation of their nonlinear optical properties
• Authors of publication: Di Jiang; Zheng Xue; Yongjun Li; Huibiao Liu; Wensheng Yang
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2013
• Journal volume: 1
• Pages of publication: 5694 - 5700
• a: 21.092 ± 0.013 Å
• b: 6.521 ± 0.003 Å
• c: 12.149 ± 0.007 Å
• α: 90°
• β: 119.587 ± 0.008°
• γ: 90°
• Cell volume: 1453.1 ± 1.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0556
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1341
• Weighted residual factors for all reflections included in the refinement: 0.1356
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No