Information card for entry 2220896

Structure parameters

• Chemical name: 1-(4-Chlorophenyl)-3-(2,4-dichlorobenzoyl)thiourea
• Formula: C14 H9 Cl3 N2 O S
• Calculated formula: C14 H9 Cl3 N2 O S
• SMILES: S=C(NC(=O)c1c(Cl)cc(Cl)cc1)Nc1ccc(Cl)cc1
• Title of publication: 1-(4-Chlorophenyl)-3-(2,4-dichlorobenzoyl)thiourea
• Authors of publication: Khawar Rauf, M.; Bolte, Michael; Badshah, Amin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: o260
• a: 5.9674 ± 0.0006 Å
• b: 9.6577 ± 0.0009 Å
• c: 13.9585 ± 0.0013 Å
• α: 92.919 ± 0.006°
• β: 98.005 ± 0.007°
• γ: 101.33 ± 0.008°
• Cell volume: 778.54 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0315
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.0778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes