Information card for entry 2220889

Structure parameters

• Chemical name: 1-(3-Chlorophenyl)-3-(2,6-dichlorobenzoyl)thiourea
• Formula: C14 H9 Cl3 N2 O S
• Calculated formula: C14 H9 Cl3 N2 O S
• SMILES: S=C(NC(=O)c1c(Cl)cccc1Cl)Nc1cc(Cl)ccc1
• Title of publication: 1-(3-Chlorophenyl)-3-(2,6-dichlorobenzoyl)thiourea
• Authors of publication: Khawar Rauf, M.; Bolte, Michael; Rauf, Abdur
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: o234
• a: 10.6589 ± 0.0005 Å
• b: 11.2114 ± 0.0005 Å
• c: 13.2919 ± 0.0006 Å
• α: 90°
• β: 99.942 ± 0.003°
• γ: 90°
• Cell volume: 1564.54 ± 0.12 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: 0.0405
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.0938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes