Information card for entry 2232484

Structure parameters

• Chemical name: 1,3-Bis(2-chlorophenyl)thiourea
• Formula: C13 H10 Cl2 N2 S
• Calculated formula: C13 H10 Cl2 N2 S
• SMILES: Clc1c(NC(=S)Nc2c(Cl)cccc2)cccc1
• Title of publication: 1,3-Bis(2-chlorophenyl)thiourea: a monoclinic polymorph
• Authors of publication: Yeo, Chien Ing; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o2965
• a: 11.9999 ± 0.0003 Å
• b: 14.6811 ± 0.0003 Å
• c: 8.0806 ± 0.0002 Å
• α: 90°
• β: 109.509 ± 0.001°
• γ: 90°
• Cell volume: 1341.84 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0596
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes