Information card for entry 2209840

Structure parameters

• Chemical name: 1-(4-Bromobenzoyl)-3-(5-trifluoromethyl-1,3,4-thiadiazol-2-yl)urea
• Formula: C11 H6 Br F3 N4 O2 S
• Calculated formula: C11 H6 Br F3 N4 O2 S
• SMILES: O=C(NC(=O)c1ccc(cc1)Br)Nc1nnc(s1)C(F)(F)F
• Title of publication: 1-(4-Bromobenzoyl)-3-(5-trifluoromethyl-1,3,4-thiadiazol-2-yl)urea
• Authors of publication: Gong, Yin-Xiang; Yang, Xiao-Hong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o3193 - o3194
• a: 11.8573 ± 0.0012 Å
• b: 13.7774 ± 0.0013 Å
• c: 17.3795 ± 0.0017 Å
• α: 90°
• β: 99.396 ± 0.002°
• γ: 90°
• Cell volume: 2801.1 ± 0.5 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 7
• 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: 0.0896
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes