Information card for entry 2206103

Structure parameters

• Chemical name: 1-(4-Methylbenzoyl)-3-{5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl)urea
• Formula: C18 H13 F3 N4 O2 S
• Calculated formula: C18 H13 F3 N4 O2 S
• SMILES: Cc1ccc(cc1)C(=O)NC(=O)Nc1nnc(c2ccc(cc2)C(F)(F)F)s1
• Title of publication: 1-(4-Methylbenzoyl)-3-{5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl}urea
• Authors of publication: Song, Xinjian; Tan, Xiaohong; Wang, Yangang; Meng, Xianggao; Shi, Bo-An
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o1731 - o1732
• a: 16.4728 ± 0.0016 Å
• b: 13.815 ± 0.0014 Å
• c: 7.6914 ± 0.0008 Å
• α: 90°
• β: 93.829 ± 0.002°
• γ: 90°
• Cell volume: 1746.4 ± 0.3 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.0777
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1546
• Weighted residual factors for all reflections included in the refinement: 0.177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes