Information card for entry 2210858

Structure parameters

• Chemical name: 1,3-Bis(4-Chlorophenyl)thiourea
• Formula: C13 H10 Cl N2 S
• Calculated formula: C13 H10 Cl N2 S
• SMILES: S=C(Nc1ccc(cc1)Cl)Nc1ccc(cc1)Cl
• Title of publication: 1,3-Bis(4-chlorophenyl)thiourea
• Authors of publication: Yong-Qi Qin; Fang-Fang Jian; Tong-Ling Liang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o5043 - o5044
• a: 7.967 ± 0.0016 Å
• b: 28.525 ± 0.006 Å
• c: 5.724 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1300.8 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.1022
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.1652
• Weighted residual factors for all reflections included in the refinement: 0.1872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes