Information card for entry 2208880

Structure parameters

• Common name: 1-(3-Chlorobenzoyl)-3-phenylthiourea
• Chemical name: 1-(3-Chlorobenzoyl)-3-phenylthiourea
• Formula: C14 H11 Cl N2 O S
• Calculated formula: C14 H11 Cl N2 O S
• SMILES: Clc1cc(C(=O)NC(=S)Nc2ccccc2)ccc1
• Title of publication: 1-(3-Chlorobenzoyl)-3-phenylthiourea
• Authors of publication: Khawar Rauf, M.; Badshah, Amin; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o1859 - o1860
• a: 7.634 ± 0.0012 Å
• b: 8.894 ± 0.0014 Å
• c: 11.0219 ± 0.0018 Å
• α: 83.129 ± 0.013°
• β: 70.328 ± 0.012°
• γ: 71.382 ± 0.012°
• Cell volume: 667.7 ± 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: 0.0414
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes