Information card for entry 2233077

Structure parameters

• Common name: 1-Benzoyl-3-(2,4,5-trichlorophenyl)thiourea
• Chemical name: 1-Benzoyl-3-(2,4,5-trichlorophenyl)thiourea
• Formula: C14 H9 Cl3 N2 O S
• Calculated formula: C14 H9 Cl3 N2 O S
• SMILES: C(=S)(Nc1c(cc(c(c1)Cl)Cl)Cl)NC(=O)c1ccccc1
• Title of publication: 1-Benzoyl-3-(2,4,5-trichlorophenyl)thiourea
• Authors of publication: Rauf, M. Khawar; Ebihara, Masahiro; Badshah, Amin; Imtiaz-ud-Din
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o119
• a: 33.111 ± 0.008 Å
• b: 3.8413 ± 0.0007 Å
• c: 25.22 ± 0.006 Å
• α: 90°
• β: 115.995 ± 0.002°
• γ: 90°
• Cell volume: 2883.2 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0472
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.0844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes