Information card for entry 2004350

Structure parameters

• Chemical name: 1,3-Bis(orthochlorophenyl) thiourea.
• Formula: C13 H10 Cl2 N2 S
• Calculated formula: C13 H10 Cl2 N2 S
• SMILES: Clc1c(NC(=S)Nc2ccccc2Cl)cccc1
• Title of publication: 1,3-Bis(2-chlorophenyl)thiourea
• Authors of publication: Ramnathan, A.; Sivakumar, K.; Subramanian, K.; Janarthanan, N.; Ramadas, K.; Fun, H.-K.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 1
• Pages of publication: 134 - 136
• a: 9.451 ± 0.003 Å
• b: 11.916 ± 0.002 Å
• c: 23.938 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2695.9 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.061
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for all reflections: 0.1162
• Weighted residual factors for significantly intense reflections: 0.1092
• Goodness-of-fit parameter for all reflections: 0.964
• Goodness-of-fit parameter for significantly intense reflections: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No