Information card for entry 2233849

Structure parameters

• Chemical name: 1-{2-[(4-Chlorobenzylidene)amino]phenyl}-3-phenylthiourea
• Formula: C20 H16 Cl N3 S
• Calculated formula: C20 H16 Cl N3 S
• SMILES: Clc1ccc(cc1)/C=N/c1c(NC(=S)Nc2ccccc2)cccc1
• Title of publication: 1-{2-[(4-Chlorobenzylidene)amino]phenyl}-3-phenylthiourea
• Authors of publication: Liu, Peng-Gang; Wang, Xiao-Ning; Yang, Yong-An; Zhu, Hai-Liang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o767
• a: 9.41 ± 0.003 Å
• b: 23.079 ± 0.003 Å
• c: 16.807 ± 0.002 Å
• α: 90°
• β: 100.226 ± 0.002°
• γ: 90°
• Cell volume: 3592.1 ± 1.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0975
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.1172
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes