Information card for entry 2208516

Structure parameters

• Chemical name: 1-benzoyl-3-(4-chlorophenyl)thiourea
• Formula: C14 H11 Cl N2 O S
• Calculated formula: C14 H11 Cl N2 O S
• SMILES: Clc1ccc(NC(=S)NC(=O)c2ccccc2)cc1
• Title of publication: 1-Benzoyl-3-(4-chlorophenyl)thiourea
• Authors of publication: Khawar Rauf, M.; Badshah, Amin; Flörke, Ulrich; Saeed, Aamer
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o1419 - o1420
• a: 3.953 ± 0.0005 Å
• b: 12.2293 ± 0.0014 Å
• c: 14.8754 ± 0.0017 Å
• α: 65.832 ± 0.002°
• β: 89.487 ± 0.002°
• γ: 82.995 ± 0.003°
• Cell volume: 650.52 ± 0.13 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: 0.0536
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes