Information card for entry 2209334

Structure parameters

• Common name: 1-(3-Chlorobenzoyl)-3-(2,4,6-trichlorophenyl)thiourea
• Chemical name: 1-(3-Chlorobenzoyl)-3-(2,4,6-trichlorophenyl)thiourea
• Formula: C14 H8 Cl4 N2 O S
• Calculated formula: C14 H8 Cl4 N2 O S
• SMILES: S=C(NC(=O)c1cc(Cl)ccc1)Nc1c(Cl)cc(Cl)cc1Cl
• Title of publication: 1-(3-Chlorobenzoyl)-3-(2,4,6-trichlorophenyl)thiourea
• 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: 6
• Pages of publication: o2444 - o2445
• a: 12.4021 ± 0.0012 Å
• b: 9.2723 ± 0.0009 Å
• c: 14.5212 ± 0.0015 Å
• α: 90°
• β: 107.379 ± 0.008°
• γ: 90°
• Cell volume: 1593.6 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes