Information card for entry 2232854

Structure parameters

• Chemical name: 5-[(<i>E</i>)-(5-bromo-2-hydroxybenzylidene)amino]-1,3,4-thiadiazole-2(3<i>H</i>)-thione
• Formula: C9 H6 Br N3 O S2
• Calculated formula: C9 H6 Br N3 O S2
• SMILES: Brc1cc(c(O)cc1)/C=N/C1SC(=S)NN=1
• Title of publication: 5-[(<i>E</i>)-(5-Bromo-2-hydroxybenzylidene)amino]-1,3,4-thiadiazole-2(3<i>H</i>)-thione
• Authors of publication: Kargar, Hadi; Kia, Reza; Tahir, Muhammad Nawaz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3436
• a: 18.369 ± 0.0013 Å
• b: 4.0016 ± 0.0003 Å
• c: 16.2877 ± 0.0013 Å
• α: 90°
• β: 112.66 ± 0.004°
• γ: 90°
• Cell volume: 1104.82 ± 0.15 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.1087
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1248
• Weighted residual factors for all reflections included in the refinement: 0.1398
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes