Information card for entry 2240598

Structure parameters

• Chemical name: <i>N</i>-(4-Chlorophenyl)benzothioamide
• Formula: C13 H10 Cl N S
• Calculated formula: C13 H10 Cl N S
• SMILES: S=C(Nc1ccc(Cl)cc1)c1ccccc1
• Title of publication: Crystal structure of <i>N</i>-(4-chlorophenyl)benzothioamide
• Authors of publication: Zhao, Ganlin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 5
• Pages of publication: o353
• a: 11.943 ± 0.002 Å
• b: 12.689 ± 0.003 Å
• c: 7.9764 ± 0.0016 Å
• α: 90°
• β: 109.3 ± 0.03°
• γ: 90°
• Cell volume: 1140.8 ± 0.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0342
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.0771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes