Information card for entry 2212328

Structure parameters

• Common name: 3-(5-Br-2-thienyl)-1-(4-nitrophenyl)prop-2-en-1-one
• Chemical name: 3-(5-Bromo-2-thienyl)-1-(4-nitrophenyl)prop-2-en-1-one
• Formula: C13 H8 Br N O3 S
• Calculated formula: C13 H8 Br N O3 S
• SMILES: Brc1sc(/C=C/C(=O)c2ccc(N(=O)=O)cc2)cc1
• Title of publication: 3-(5-Bromo-2-thienyl)-1-(4-nitrophenyl)prop-2-en-1-one
• Authors of publication: P. S. Patil; Mohd Mustaqim Rosli; Hoong-Kun Fun; Ibrahim Abdul Razak; S. M. Dharmaprakash
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o785 - o786
• a: 6.3062 ± 0.0002 Å
• b: 30.3062 ± 0.0008 Å
• c: 13.1854 ± 0.0004 Å
• α: 90°
• β: 94.549 ± 0.001°
• γ: 90°
• Cell volume: 2512.02 ± 0.13 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0499
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes