Information card for entry 2227404

Structure parameters

• Chemical name: 5-(2,3,4,5,6-Pentafluorophenyl)-1,3,4-thiadiazol-2-amine
• Formula: C8 H2 F5 N3 S
• Calculated formula: C8 H2 F5 N3 S
• SMILES: s1c(N)nnc1c1c(F)c(F)c(F)c(F)c1F
• Title of publication: 5-(2,3,4,5,6-Pentafluorophenyl)-1,3,4-thiadiazol-2-amine
• Authors of publication: Wang, Peng; Wan, Rong; Zhang, Jianqiang; Yu, Peng; He, Qiu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o2765
• a: 11.897 ± 0.002 Å
• b: 7.068 ± 0.0014 Å
• c: 11.553 ± 0.002 Å
• α: 90°
• β: 104.66 ± 0.03°
• γ: 90°
• Cell volume: 939.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0635
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1277
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes