Information card for entry 2242585

Structure parameters

• Chemical name: (2<i>E</i>)-3-(2,4-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: c1(c(cc(s1)Cl)C(=O)/C=C/c1c(cc(cc1)Cl)Cl)Cl
• Title of publication: Crystal structure and Hirshfeld surface analysis of (2<i>E</i>)-3-(2,4-dichlorophenyl)-1-(2,5-dichlorothiophen-3-yl)prop-2-en-1-one
• Authors of publication: Murthy, T. N. Sanjeeva; Atioğlu, Zeliha; Akkurt, Mehmet; Chidan Kumar, C. S.; Veeraiah, M. K.; Quah, Ching Kheng; Siddaraju, B. P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 9
• Pages of publication: 1201 - 1205
• a: 3.9867 ± 0.0003 Å
• b: 13.4564 ± 0.0011 Å
• c: 25.573 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1371.91 ± 0.19 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 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: 0.0503
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes