Information card for entry 7229660

Structure parameters

• Formula: C13 H13 N O Se
• Calculated formula: C13 H13 N O Se
• SMILES: [Se](C(=C\c1onc(c2ccccc2)c1)/C)C
• Title of publication: A novel selenoalkenyl-isoxazole based donor-acceptor nonlinear optical material.
• Authors of publication: Holzer, Brigitte; Stöger, Berthold; Kautny, Paul; Reider, Georg; Hametner, Christian; Fröhlich, Johannes; Lumpi, Daniel
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 1
• Pages of publication: 12 - 16
• a: 5.7537 ± 0.0006 Å
• b: 9.6831 ± 0.0011 Å
• c: 20.806 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1159.2 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0298
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.03
• Weighted residual factors for all reflections included in the refinement: 0.0306
• Goodness-of-fit parameter for significantly intense reflections: 1.56
• Goodness-of-fit parameter for all reflections included in the refinement: 1.52
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No