Information card for entry 2210701

Structure parameters

• Common name: 1-(2,6-Dichlorobenzoyl)-3-[(3-trifluoromethyl)phenyl]thiourea
• Chemical name: 1-(2,6-Dichlorobenzoyl)-3-[(3-trifluoromethyl)phenyl]thiourea
• Formula: C15 H9 Cl2 F3 N2 O S
• Calculated formula: C15 H9 Cl2 F3 N2 O S
• SMILES: C(=O)(NC(=S)Nc1cc(ccc1)C(F)(F)F)c1c(cccc1Cl)Cl
• Title of publication: 1-(2,6-Dichlorobenzoyl)-3-[(3-trifluoromethyl)phenyl]thiourea
• Authors of publication: Rauf, M. Khawar; Badshah, Amin; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4299 - o4301
• a: 16.1754 ± 0.0012 Å
• b: 13.625 ± 0.0013 Å
• c: 16.2839 ± 0.0012 Å
• α: 90°
• β: 114.358 ± 0.005°
• γ: 90°
• Cell volume: 3269.4 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0888
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1494
• Weighted residual factors for all reflections included in the refinement: 0.1551
• Goodness-of-fit parameter for all reflections included in the refinement: 1.19
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes