Information card for entry 2223439

Structure parameters

• Chemical name: 1-(4-Bromophenyl)-3-(2-thienylcarbonyl)thiourea
• Formula: C12 H9 Br N2 O S2
• Calculated formula: C12 H9 Br N2 O S2
• SMILES: Brc1ccc(NC(=S)NC(=O)c2sccc2)cc1
• Title of publication: 1-(4-Bromophenyl)-3-(2-thienylcarbonyl)thiourea
• Authors of publication: Saeed, Sohail; Rashid, Naghmana; Hussain, Rizwan; Jones, Peter G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: o2568 - o2569
• a: 13.1483 ± 0.0006 Å
• b: 4.4263 ± 0.0002 Å
• c: 22.671 ± 0.001 Å
• α: 90°
• β: 90.412 ± 0.005°
• γ: 90°
• Cell volume: 1319.38 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0288
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0653
• Weighted residual factors for all reflections included in the refinement: 0.0669
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes