Information card for entry 2231397

Structure parameters

• Chemical name: 5-(4-Bromo-2-nitrophenyl)-1,3,4-thiadiazol-2-amine
• Formula: C8 H5 Br N4 O2 S
• Calculated formula: C8 H5 Br N4 O2 S
• SMILES: Brc1ccc(c(N(=O)=O)c1)c1sc(nn1)N
• Title of publication: 5-(4-Bromo-2-nitrophenyl)-1,3,4-thiadiazol-2-amine
• Authors of publication: Zhang, Jian-qiang; He, Qiu; Jiang, Qianghua; Mu, Haipin; Wan, Rong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2255
• a: 11.231 ± 0.002 Å
• b: 9.258 ± 0.0019 Å
• c: 10.868 ± 0.002 Å
• α: 90°
• β: 113.08 ± 0.03°
• γ: 90°
• Cell volume: 1039.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0735
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes