Information card for entry 2208814

Structure parameters

• Common name: 1-(3-Chlorobenzoyl)-3-(2,6-dichlorophenyl)thiourea
• Chemical name: 1-(3-Chlorobenzoyl)-3-(2,6-dichlorophenyl)thiourea
• Formula: C14 H9 Cl3 N2 O S
• Calculated formula: C14 H9 Cl3 N2 O S
• SMILES: C(=O)(NC(=S)Nc1c(cccc1Cl)Cl)c1cc(ccc1)Cl
• Title of publication: 1-(3-Chlorobenzoyl)-3-(2,6-dichlorophenyl)thiourea
• Authors of publication: Khawar Rauf, M.; Badshah, Amin; Bolte, Michael; Zaeem, M. Akhtar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o1849 - o1850
• a: 7.8338 ± 0.0006 Å
• b: 14.4275 ± 0.0009 Å
• c: 14.545 ± 0.001 Å
• α: 100.858 ± 0.005°
• β: 104.46 ± 0.006°
• γ: 101.767 ± 0.005°
• Cell volume: 1507.9 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0344
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0828
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes