Information card for entry 2208655

Structure parameters

• Chemical name: 1-(2-Chlorobenzoyl)-3-phenylthiourea
• Formula: C14 H11 Cl N2 O S
• Calculated formula: C14 H11 Cl N2 O S
• SMILES: Clc1c(C(=O)NC(=S)Nc2ccccc2)cccc1
• Title of publication: 1-(2-Chlorobenzoyl)-3-phenylthiourea
• Authors of publication: Rauf, M. Khawar; Badshah, Amin; Saeed, Aamer; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o1262 - o1263
• a: 20.5099 ± 0.0013 Å
• b: 7.3281 ± 0.0003 Å
• c: 18.5344 ± 0.0012 Å
• α: 90°
• β: 100.437 ± 0.005°
• γ: 90°
• Cell volume: 2739.6 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0396
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes