Information card for entry 2311580

Structure parameters

• Chemical name: (<i>E</i>)-3-(2-Chloro-4-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)prop-2-en-1-one
• Formula: C13 H6 Cl3 F O S
• Calculated formula: C13 H6 Cl3 F O S
• SMILES: Clc1sc(Cl)cc1C(=O)/C=C/c1c(Cl)cc(F)cc1
• Title of publication: Crystal structure and Hirshfeld surface analysis of (<i>E</i>)-3-(2-chloro-4-fluoro-phen-yl)-1-(2,5-di-chloro-thio-phen-3-yl)prop-2-en-1-one.
• Authors of publication: Sanjeeva Murthy, T. N.; Naveen, S.; Chidan Kumar, C. S.; Veeraiah, M. K.; Quah, Ching Kheng; Siddaraju, B. P.; Warad, Ismail
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2018
• Journal volume: 74
• Journal issue: Pt 8
• Pages of publication: 1134 - 1137
• a: 3.9564 ± 0.0008 Å
• b: 13.367 ± 0.002 Å
• c: 25.173 ± 0.005 Å
• α: 90°
• β: 93.363 ± 0.004°
• γ: 90°
• Cell volume: 1329 ± 0.4 ų
• Cell temperature: 294 K
• Ambient diffraction temperature: 294 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1109
• Residual factor for significantly intense reflections: 0.0756
• Weighted residual factors for significantly intense reflections: 0.1984
• Weighted residual factors for all reflections included in the refinement: 0.2176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No