Information card for entry 2229115

Structure parameters

• Chemical name: 1-(4-Chlorophenyl)-3-{5-[(<i>E</i>)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl}urea
• Formula: C17 H13 Cl N4 O S
• Calculated formula: C17 H13 Cl N4 O S
• SMILES: c1(ccc(cc1)NC(=O)Nc1nnc(/C=C/c2ccccc2)s1)Cl
• Title of publication: 1-(4-Chlorophenyl)-3-{5-[(<i>E</i>)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl}urea
• Authors of publication: Zhan, Xiu-Huan; Wang, Zi-Yun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o510
• a: 11.2399 ± 0.0006 Å
• b: 4.1032 ± 0.0002 Å
• c: 35.2497 ± 0.0016 Å
• α: 90°
• β: 91.525 ± 0.004°
• γ: 90°
• Cell volume: 1625.12 ± 0.14 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.1264
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for significantly intense reflections: 0.1318
• Weighted residual factors for all reflections included in the refinement: 0.1538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes