Information card for entry 2220490

Structure parameters

• Chemical name: 1-(2,6-Dichlorobenzoyl)-3-(3,5-dichlorophenyl)thiourea
• Formula: C14 H8 Cl4 N2 O S
• Calculated formula: C14 H8 Cl4 N2 O S
• SMILES: Clc1c(C(=O)NC(=S)Nc2cc(Cl)cc(Cl)c2)c(Cl)ccc1
• Title of publication: 1-(2,6-Dichlorobenzoyl)-3-(3,5-dichlorophenyl)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: 1
• Pages of publication: o177
• a: 14.7737 ± 0.0013 Å
• b: 10.3744 ± 0.0006 Å
• c: 10.6935 ± 0.0011 Å
• α: 90°
• β: 97.25 ± 0.007°
• γ: 90°
• Cell volume: 1625.9 ± 0.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0367
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.0867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes