Information card for entry 2210045

Structure parameters

• Common name: 1-(2-Chlorobenzoyl)-3-(3-chlorophenyl)thiourea
• Chemical name: 1-(2-Chlorobenzoyl)-3-(3-chlorophenyl)thiourea
• Formula: C14 H10 Cl2 N2 O S
• Calculated formula: C14 H10 Cl2 N2 O S
• SMILES: S=C(NC(=O)c1c(Cl)cccc1)Nc1cc(Cl)ccc1
• Title of publication: 1-(2-Chlorobenzoyl)-3-(3-chlorophenyl)thiourea
• Authors of publication: Khawar Rauf, M.; Badshah, Amin; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o4084 - o4086
• a: 10.7919 ± 0.001 Å
• b: 9.9331 ± 0.0006 Å
• c: 13.7534 ± 0.0012 Å
• α: 90°
• β: 101.002 ± 0.007°
• γ: 90°
• Cell volume: 1447.2 ± 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: 0.0396
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0846
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes