Information card for entry 2241414

Structure parameters

• Chemical name: 1-{(<i>Z</i>)-[(2<i>E</i>)-3-(4-Chlorophenyl)-1-phenylprop-2-en-1-ylidene]amino}-3-ethylthiourea
• Formula: C18 H18 Cl N3 S
• Calculated formula: C18 H18 Cl N3 S
• SMILES: S=C(NCC)N/N=C(/C=C/c1ccc(Cl)cc1)\c1ccccc1
• Title of publication: Crystal structure of 1-{(<i>Z</i>)-[(2<i>E</i>)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-ylidene]amino}-3-ethylthiourea
• Authors of publication: Tan, Ming Yueh; Crouse, Karen A.; Ravoof, Thahira Begum S. A.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 12
• Pages of publication: o1047 - o1048
• a: 10.58 ± 0.001 Å
• b: 12.0438 ± 0.0009 Å
• c: 13.9561 ± 0.001 Å
• α: 90°
• β: 90.196 ± 0.008°
• γ: 90°
• Cell volume: 1778.3 ± 0.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1219
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.1202
• 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