Information card for entry 2209218

Structure parameters

• Chemical name: 1-(2-Chlorophenyl)-3-[(phenyl)(4-tolylimino)methyl]thiourea
• Formula: C21 H18 Cl N3 S
• Calculated formula: C21 H18 Cl N3 S
• SMILES: S=C(Nc1ccccc1Cl)N/C(=N/c1ccc(cc1)C)/c1ccccc1
• Title of publication: 1-(2-Chlorophenyl)-3-[(phenyl)(4-tolylimino)methyl]thiourea
• Authors of publication: Zhi-Yong Xing; Hai-Tao Zhao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o2268 - o2269
• a: 7.2348 ± 0.0016 Å
• b: 11.429 ± 0.002 Å
• c: 12.563 ± 0.003 Å
• α: 96.078 ± 0.004°
• β: 105.071 ± 0.003°
• γ: 94.283 ± 0.004°
• Cell volume: 991.8 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0666
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1281
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes