Information card for entry 2229669

Structure parameters

• Chemical name: 3-[(<i>E</i>)-(4-Chlorobenzylidene)amino]-1-phenylthiourea
• Formula: C14 H12 Cl N3 S
• Calculated formula: C14 H12 Cl N3 S
• SMILES: Clc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1
• Title of publication: 3-[(<i>E</i>)-(4-Chlorobenzylidene)amino]-1-phenylthiourea
• Authors of publication: Dzulkifli, Nur Nadia; Farina, Yang; Yamin, Bohari M.; Baba, Ibrahim; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o872
• a: 15.082 ± 0.005 Å
• b: 6.56 ± 0.002 Å
• c: 15.205 ± 0.005 Å
• α: 90°
• β: 110.272 ± 0.008°
• γ: 90°
• Cell volume: 1411.2 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.141
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes