Information card for entry 2212547

Structure parameters

• Chemical name: 1-(2,4-Dichlorobenzoyl)-3-phenylthiourea
• Formula: C14 H10 Cl2 N2 O S
• Calculated formula: C14 H10 Cl2 N2 O S
• SMILES: S=C(NC(=O)c1c(Cl)cc(Cl)cc1)Nc1ccccc1
• Title of publication: 1-(2,4-Dichlorobenzoyl)-3-phenylthiourea
• Authors of publication: Khawar Rauf, M.; Badshah, Amin; Bolte, Michael; Ahmad, Imtiaz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1155 - o1157
• a: 8.0222 ± 0.001 Å
• b: 13.8576 ± 0.0015 Å
• c: 14.1496 ± 0.0017 Å
• α: 108.539 ± 0.009°
• β: 91.077 ± 0.01°
• γ: 101.126 ± 0.009°
• Cell volume: 1457.9 ± 0.3 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: 0.0397
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes