Information card for entry 2230538

Structure parameters

• Chemical name: (<i>E</i>)-1-(4-Methylphenyl)-3-[(1-phenylethylidene)amino]thiourea
• Formula: C16 H17 N3 S
• Calculated formula: C16 H17 N3 S
• SMILES: S=C(N/N=C(/c1ccccc1)C)Nc1ccc(cc1)C
• Title of publication: (<i>E</i>)-1-(4-Methylphenyl)-3-[(1-phenylethylidene)amino]thiourea
• Authors of publication: Zhang, Yan-Ling; Wu, Chang-Zeng; Zhang, Fu-Juan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1547
• a: 10.5881 ± 0.0003 Å
• b: 5.7355 ± 0.0002 Å
• c: 26.9746 ± 0.0007 Å
• α: 90°
• β: 108.67 ± 0.002°
• γ: 90°
• Cell volume: 1551.91 ± 0.08 ų
• Cell temperature: 291 K
• Ambient diffraction temperature: 291 K
• Number of distinct elements: 4
• 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: 0.0494
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1197
• Weighted residual factors for all reflections included in the refinement: 0.1262
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes