Information card for entry 2208652

Structure parameters

• Chemical name: 1-Benzoyl-3-(2,6-dichlorophenyl)thiourea
• Formula: C14 H10 Cl2 N2 O S
• Calculated formula: C14 H10 Cl2 N2 O S
• SMILES: Clc1c(NC(=S)NC(=O)c2ccccc2)c(Cl)ccc1
• Title of publication: 1-Benzoyl-3-(2,6-dichlorophenyl)thiourea
• Authors of publication: Rauf, M. Khawar; Badshah, Amin; Flörke, Ulrich; Saeed, Aamer; Saeed, M. Adeel
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o1264 - o1265
• a: 8.2731 ± 0.0004 Å
• b: 12.9178 ± 0.0007 Å
• c: 14.1746 ± 0.0007 Å
• α: 70.5 ± 0.001°
• β: 85.118 ± 0.001°
• γ: 77.804 ± 0.001°
• Cell volume: 1395.55 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0307
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0764
• Weighted residual factors for all reflections included in the refinement: 0.078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes