Information card for entry 2237159

Structure parameters

• Chemical name: 1-(2-Chlorobenzoyl)-3-(2-trifluoromethylphenyl)thiourea
• Formula: C15 H10 Cl F3 N2 O S
• Calculated formula: C15 H10 Cl F3 N2 O S
• SMILES: S=C(Nc1ccccc1C(F)(F)F)NC(=O)c1ccccc1Cl
• Title of publication: 1-(2-Chlorobenzoyl)-3-(2-trifluoromethylphenyl)thiourea
• Authors of publication: Rauf, M. Khawar; Ebihara, Masahiro; Badshah, Amin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 1
• Pages of publication: o16
• a: 7.705 ± 0.003 Å
• b: 8.348 ± 0.003 Å
• c: 12.465 ± 0.005 Å
• α: 84.92 ± 0.01°
• β: 72.913 ± 0.009°
• γ: 86.272 ± 0.011°
• Cell volume: 762.7 ± 0.5 ų
• Cell temperature: 123.15 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0341
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections included in the refinement: 0.0747
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes