Information card for entry 7233506

Structure parameters

• Formula: C26 H22 N2 O2
• Calculated formula: C26 H22 N2 O2
• SMILES: c1(/C=C/c2ccc(N(C)C)cc2)ccc(cc1)/C=C1/C(=NOC1=O)c1ccccc1
• 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: 5.844 ± 0.004 Å
• b: 7.72 ± 0.005 Å
• c: 44.76 ± 0.03 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2019 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0942
• Residual factor for significantly intense reflections: 0.0851
• Weighted residual factors for significantly intense reflections: 0.1588
• Weighted residual factors for all reflections included in the refinement: 0.1635
• Goodness-of-fit parameter for all reflections included in the refinement: 1.206
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No