Information card for entry 2220626

Structure parameters

• Chemical name: 1-(4-Chlorobenzoyl)-3-(2,4,6-trichlorophenyl)thiourea hemihydrate
• Formula: C14 H9 Cl4 N2 O1.5 S
• Calculated formula: C14 H9 Cl4 N2 O1.5 S
• SMILES: Clc1ccc(cc1)C(=O)NC(=S)Nc1c(Cl)cc(cc1Cl)Cl.O
• Title of publication: 1-(4-Chlorobenzoyl)-3-(2,4,6-trichlorophenyl)thiourea hemihydrate
• Authors of publication: Khawar Rauf, M.; Bolte, Michael; Badshah, Amin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: o143
• a: 16.1428 ± 0.0009 Å
• b: 13.734 ± 0.0007 Å
• c: 16.285 ± 0.0009 Å
• α: 90°
• β: 112.216 ± 0.004°
• γ: 90°
• Cell volume: 3342.4 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0537
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes