Information card for entry 2220764

Structure parameters

• Chemical name: 1-(2,6-Dichlorobenzoyl)-3-(2,3,5,6-tetrachlorophenyl)thiourea trichloromethane hemisolvate
• Formula: C14.5 H6.5 Cl7.5 N2 O S
• Calculated formula: C14.5 H6.5 Cl7.5 N2 O S
• SMILES: S=C(Nc1c(Cl)c(Cl)cc(c1Cl)Cl)NC(=O)c1c(Cl)cccc1Cl.ClC(Cl)Cl
• Title of publication: 1-(2,6-Dichlorobenzoyl)-3-(2,3,5,6-tetrachlorophenyl)thiourea trichloromethane hemisolvate
• Authors of publication: Khawar Rauf, M.; Bolte, Michael; Anwar, Saeed
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: o249
• a: 26.7213 ± 0.0006 Å
• b: 8.658 ± 0.0002 Å
• c: 36.1046 ± 0.0009 Å
• α: 90°
• β: 110.683 ± 0.002°
• γ: 90°
• Cell volume: 7814.6 ± 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: 0.0653
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1392
• Weighted residual factors for all reflections included in the refinement: 0.1467
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes