Information card for entry 2229946

Structure parameters

• Chemical name: 7-(4-Chlorobenzylidene)-3-[(4-chlorophenoxy)methyl]-6-(4-nitrothiophen-2-yl)- 7<i>H</i>-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazine
• Formula: C22 H13 Cl2 N5 O3 S2
• Calculated formula: C22 H13 Cl2 N5 O3 S2
• SMILES: s1c2nnc(n2nc(/c1=C/c1ccc(Cl)cc1)c1scc(N(=O)=O)c1)COc1ccc(Cl)cc1
• Title of publication: 7-(4-Chlorobenzylidene)-3-[(4-chlorophenoxy)methyl]-6-(4-nitrothiophen-2-yl)-7<i>H</i>-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazine
• Authors of publication: Fun, Hoong-Kun; Asik, Safra Izuani Jama; Razak, Ibrahim Abdul; Nithinchandra; Kalluraya, Balakrishna
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1266 - o1267
• a: 8.5021 ± 0.0002 Å
• b: 10.0379 ± 0.0002 Å
• c: 14.3623 ± 0.0003 Å
• α: 94.434 ± 0.001°
• β: 97.981 ± 0.001°
• γ: 109.242 ± 0.001°
• Cell volume: 1136.07 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0582
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1213
• Weighted residual factors for all reflections included in the refinement: 0.1333
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes