Information card for entry 2214493

Structure parameters

• Chemical name: 1-(2,4-Dichlorophenyl)-2-[5-(1<i>H</i>-1,2,4-triazol-1-ylmethyl)- 1,3,4-thiadiazol-2-ylsulfanyl)ethanone
• Formula: C13 H9 Cl2 N5 O S2
• Calculated formula: C13 H9 Cl2 N5 O S2
• SMILES: s1c(nnc1SCC(=O)c1c(Cl)cc(Cl)cc1)Cn1ncnc1
• Title of publication: 1-(2,4-Dichlorophenyl)-2-[5-(1<i>H</i>-1,2,4-triazol-1-ylmethyl)-1,3,4-thiadiazol-2-ylsulfanyl]ethanone
• Authors of publication: Qing-Li Wei; Fu-Jin He; Yu-Sheng Lin; Sai Bi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3649 - o3649
• a: 7.3081 ± 0.0008 Å
• b: 11.5302 ± 0.0012 Å
• c: 11.5865 ± 0.0012 Å
• α: 114.784 ± 0.001°
• β: 97.618 ± 0.001°
• γ: 107.483 ± 0.001°
• Cell volume: 806.9 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0413
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes