Information card for entry 7245378

Structure parameters

• Chemical name: (<i>E</i>)-3-(2,6-dichlorophenyl)-1-(2,5-dichlorothiophen-3-yl)prop-2-en-1-one
• Formula: C13 H6 Cl4 O S
• Calculated formula: C13 H6 Cl4 O S
• SMILES: Clc1sc(Cl)cc1C(=O)/C=C/c1c(Cl)cccc1Cl
• Title of publication: A Comprehensive Study on the Photophysical and Non-Linear Optical Properties of Thienyl-Chalcone Derivatives.
• Authors of publication: Wong, Qin Ai; Quah, Ching Kheng; Wong, Xin Ai; Win, Yip-Foo; Kwong, Huey Chong; Patil, Parutagouda Shankaragouda; Gummagol, Neelamma B.; Soma, Venugopal Rao
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2022
• a: 3.8532 ± 0.0007 Å
• b: 14.632 ± 0.003 Å
• c: 24.278 ± 0.005 Å
• α: 90°
• β: 93.236 ± 0.003°
• γ: 90°
• Cell volume: 1366.6 ± 0.5 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• 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: 0.0679
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1154
• 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