Information card for entry 2238767

Structure parameters

• Chemical name: 1-(4-Chlorophenyl)-3-(3-chloropropionyl)thiourea
• Formula: C10 H10 Cl2 N2 O S
• Calculated formula: C10 H10 Cl2 N2 O S
• SMILES: ClCCC(=O)NC(=S)Nc1ccc(cc1)Cl
• Title of publication: 1-(4-Chlorophenyl)-3-(3-chloropropionyl)thiourea
• Authors of publication: Yamin, Bohari M.; Soh, Siti K. C.; Yusoff, Siti Fairus M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 11
• Pages of publication: o1696
• a: 5.5151 ± 0.0016 Å
• b: 9.045 ± 0.003 Å
• c: 12.387 ± 0.004 Å
• α: 101 ± 0.005°
• β: 94.027 ± 0.005°
• γ: 94.78 ± 0.005°
• Cell volume: 602.1 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0716
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.218
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No