Information card for entry 2020084

Structure parameters

• Chemical name: (2<i>E</i>)-1-(5-Chlorothiophen-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
• Formula: C15 H14 Cl N O S
• Calculated formula: C15 H14 Cl N O S
• SMILES: s1c(ccc1Cl)C(=O)/C=C/c1ccc(N(C)C)cc1
• Title of publication: The solid-state emmissive chalcone (2<i>E</i>)-1-(5-chlorothiophen-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
• Authors of publication: Rodríguez-Lugo, Rafael E.; Urdaneta, Neudo; Pribanic, Bruno; Landaeta, Vanessa R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 9
• a: 7.4534 ± 0.0003 Å
• b: 17.4357 ± 0.0005 Å
• c: 10.7079 ± 0.0004 Å
• α: 90°
• β: 101.479 ± 0.004°
• γ: 90°
• Cell volume: 1363.71 ± 0.09 ų
• Cell temperature: 100.4 ± 0.6 K
• Ambient diffraction temperature: 100.4 ± 0.6 K
• Number of distinct elements: 6
• 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: 0.0615
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1149
• Weighted residual factors for all reflections included in the refinement: 0.1209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes