Information card for entry 2209627

Structure parameters

• Chemical name: 1-(4-Chlorophenyl)-3-(4-methylbenzoyl)thiourea
• Formula: C15 H13 Cl N2 O S
• Calculated formula: C15 H13 Cl N2 O S
• SMILES: Clc1ccc(NC(=S)NC(=O)c2ccc(cc2)C)cc1
• Title of publication: 1-(4-Chlorophenyl)-3-(4-methylbenzoyl)thiourea
• Authors of publication: Saeed, Aamer; Flörke, Ulrich
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o2924 - o2925
• a: 12.0097 ± 0.0008 Å
• b: 6.3118 ± 0.0004 Å
• c: 18.8101 ± 0.0013 Å
• α: 90°
• β: 100.337 ± 0.001°
• γ: 90°
• Cell volume: 1402.72 ± 0.16 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0513
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes