Information card for entry 2210581

Structure parameters

• Common name: 1-(2,4-Dichlorobenzoyl)-3-(3,4-dichlorophenyl)thiourea
• Chemical name: 1-(2,4-Dichlorobenzoyl)-3-(3,4-dichlorophenyl)thiourea
• Formula: C14 H8 Cl4 N2 O S
• Calculated formula: C14 H8 Cl4 N2 O S
• SMILES: S=C(NC(=O)c1c(Cl)cc(Cl)cc1)Nc1cc(Cl)c(Cl)cc1
• Title of publication: 1-(2,4-Dichlorobenzoyl)-3-(3,4-dichlorophenyl)thiourea
• Authors of publication: Khawar Rauf, M.; Badshah, Amin; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4296 - o4298
• a: 12.7287 ± 0.0011 Å
• b: 9.2935 ± 0.0006 Å
• c: 14.63 ± 0.0015 Å
• α: 90°
• β: 111.697 ± 0.007°
• γ: 90°
• Cell volume: 1608 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.032
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes