Information card for entry 2216055

Structure parameters

• Chemical name: 2-Methyl-5-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-ylmethylenesulfanyl]-1,3,4- thiadiazole
• Formula: C12 H9 N5 O3 S2
• Calculated formula: C12 H9 N5 O3 S2
• SMILES: s1c(nnc1SCc1onc(n1)c1ccc(N(=O)=O)cc1)C
• Title of publication: 2-Methyl-5-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-ylmethylenesulfanyl]-1,3,4-thiadiazole
• Authors of publication: Wang, Pin-Liang; Kang, Si-Shun; Li, Hai-Ling; Zeng, Hai-Su; Wang, Hai-Bo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4236 - o4236
• a: 35.939 ± 0.007 Å
• b: 5.654 ± 0.0011 Å
• c: 13.714 ± 0.003 Å
• α: 90°
• β: 92.55 ± 0.03°
• γ: 90°
• Cell volume: 2783.9 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0913
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1709
• Weighted residual factors for all reflections included in the refinement: 0.212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes