Information card for entry 2214956

Structure parameters

• Chemical name: N,N'-bis(4-chlorophenyl)thiourea
• Formula: C13 H10 Cl2 N2 S
• Calculated formula: C13 H10 Cl2 N2 S
• SMILES: Clc1ccc(NC(=S)Nc2ccc(Cl)cc2)cc1
• Title of publication: Redetermination of <i>N</i>,<i>N</i>'-bis(4-chlorophenyl)thiourea at 173 K
• Authors of publication: Sarojini, B. K.; Narayana, B.; Swamy, M. T.; Yathirajan, H. S.; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: o3879 - o3879
• a: 13.8552 ± 0.0011 Å
• b: 7.164 ± 0.0004 Å
• c: 14.1324 ± 0.0011 Å
• α: 90°
• β: 103.29 ± 0.006°
• γ: 90°
• Cell volume: 1365.2 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0362
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.0829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes