Information card for entry 7233507

Structure parameters

• Formula: C36 H24 N2 O2
• Calculated formula: C36 H24 N2 O2
• SMILES: c12n(c3ccc(cc3)/C=C/c3ccc(cc3)/C=C3/C(=NOC3=O)c3ccccc3)c3c(c1cccc2)cccc3
• 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: 16.6077 ± 0.0015 Å
• b: 8.2169 ± 0.0008 Å
• c: 20.052 ± 0.002 Å
• α: 90°
• β: 109.011 ± 0.011°
• γ: 90°
• Cell volume: 2587.1 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0718
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1428
• Weighted residual factors for all reflections included in the refinement: 0.1649
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No