Information card for entry 2214920

Structure parameters

• Chemical name: 1-(3-Methylphenyl)-3-{5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl}urea
• Formula: C17 H13 F3 N4 O S
• Calculated formula: C17 H13 F3 N4 O S
• SMILES: O=C(Nc1nnc(s1)c1ccc(cc1)C(F)(F)F)Nc1cccc(c1)C
• Title of publication: 1-(3-Methylphenyl)-3-{5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl}urea
• Authors of publication: Tan, Zhi-Wei; Tan, Xiao-Hong; Song, Xin-Jian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3641 - o3641
• a: 5.478 ± 0.001 Å
• b: 8.0133 ± 0.0014 Å
• c: 19.351 ± 0.003 Å
• α: 99.972 ± 0.003°
• β: 92.435 ± 0.004°
• γ: 94.29 ± 0.003°
• Cell volume: 832.9 ± 0.2 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.091
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.1792
• Weighted residual factors for all reflections included in the refinement: 0.2039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes