Information card for entry 2206601

Structure parameters

• Chemical name: 1-(2,6-Difluorobenzoyl)-3-(5-1,3,4-thiadiazol-2-yl)urea
• Formula: C10 H6 F2 N4 O2 S
• Calculated formula: C10 H6 F2 N4 O2 S
• SMILES: c1(c(cccc1F)F)C(=O)NC(=O)Nc1nncs1
• Title of publication: 1-(2,6-Difluorobenzoyl)-3-(1,3,4-thiadiazol-2-yl)urea
• Authors of publication: Song, Xin-Jian; Zhang, Sheng-Hui; Li, Yao-Hua; Tan, Xiao-Hong; Wang, Yan-Gang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2360 - o2362
• a: 20.674 ± 0.002 Å
• b: 8.2442 ± 0.0009 Å
• c: 14.9541 ± 0.0016 Å
• α: 90°
• β: 111.106 ± 0.002°
• γ: 90°
• Cell volume: 2377.8 ± 0.4 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: 0.066
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.125
• Weighted residual factors for all reflections included in the refinement: 0.144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes