Information card for entry 2208418

Structure parameters

• Chemical name: 1-Benzoyl-3-(3-chlorophenyl)thiourea
• Formula: C14 H11 Cl N2 O S
• Calculated formula: C14 H11 Cl N2 O S
• SMILES: Clc1cccc(NC(=S)NC(=O)c2ccccc2)c1
• Title of publication: 1-Benzoyl-3-(3-chlorophenyl)thiourea
• Authors of publication: Rauf, M. Khawar; Badshah, Amin; Flörke, Ulrich; Saeed, Aamer
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 3
• Pages of publication: o1060 - o1061
• a: 11.2191 ± 0.0009 Å
• b: 4.5955 ± 0.0004 Å
• c: 25.631 ± 0.002 Å
• α: 90°
• β: 100.438 ± 0.002°
• γ: 90°
• Cell volume: 1299.6 ± 0.18 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0511
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0913
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes