Information card for entry 2235098

Structure parameters

• Chemical name: 3-Benzyl-7-(2,4-dichlorophenyl)-4<i>H</i>-1,3,4- thiadiazolo[2,3-<i>c</i>][1,2,4]triazin-4-one
• Formula: C17 H10 Cl2 N4 O S
• Calculated formula: C17 H10 Cl2 N4 O S
• SMILES: Clc1ccc(c(c1)Cl)c1nn2c(s1)nnc(c2=O)Cc1ccccc1
• Title of publication: 3-Benzyl-7-(2,4-dichlorophenyl)-4<i>H</i>-1,3,4-thiadiazolo[2,3-<i>c</i>][1,2,4]triazin-4-one
• Authors of publication: Fun, Hoong-Kun; Arshad, Suhana; Sarojini, B. K.; Imran, U. A.; Krishna, B.G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1736 - o1737
• a: 4.4961 ± 0.0001 Å
• b: 13.4412 ± 0.0005 Å
• c: 14.4588 ± 0.0005 Å
• α: 70.62 ± 0.002°
• β: 85.956 ± 0.002°
• γ: 83.063 ± 0.002°
• Cell volume: 817.81 ± 0.05 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.1144
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1286
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes