Information card for entry 2236893

Structure parameters

• Chemical name: (2<i>E</i>)-3-(2-Bromophenyl)-1-(5-bromothiophen-2-yl)prop-2-en-1-one
• Formula: C13 H8 Br2 O S
• Calculated formula: C13 H8 Br2 O S
• SMILES: Brc1sc(cc1)C(=O)/C=C/c1ccccc1Br
• Title of publication: (2<i>E</i>)-3-(2-Bromophenyl)-1-(5-bromothiophen-2-yl)prop-2-en-1-one
• Authors of publication: Vepuri, Suresh B.; Devarajegowda, H. C.; Jeyaseelan, S.; Anbazhagan, S.; Prasad, Y. Rajendra
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3456
• a: 34.524 ± 0.008 Å
• b: 3.9994 ± 0.0009 Å
• c: 23.428 ± 0.005 Å
• α: 90°
• β: 126.804 ± 0.003°
• γ: 90°
• Cell volume: 2590.1 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0756
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes