Information card for entry 1502657

Structure parameters

• Formula: C13 H10 N6 O S2
• Calculated formula: C13 H10 N6 O S2
• SMILES: s1nnc(C)c1c1nnc2sc(nn12)c1ccc(OC)cc1
• Title of publication: Synthesis, crystal structure, and biological activity of 4-methyl-1,2,3-thiadiazole-containing 1,2,4-triazolo[3,4-b][1,3,4]thiadiazoles.
• Authors of publication: Fan, Zhijin; Yang, Zhikun; Zhang, Haike; Mi, Na; Wang, Huan; Cai, Fei; Zuo, Xiang; Zheng, Qingxiang; Song, Haibin
• Journal of publication: Journal of agricultural and food chemistry
• Year of publication: 2010
• Journal volume: 58
• Journal issue: 5
• Pages of publication: 2630 - 2636
• a: 11.325 ± 0.002 Å
• b: 5.1849 ± 0.001 Å
• c: 23.851 ± 0.005 Å
• α: 90°
• β: 99.56 ± 0.03°
• γ: 90°
• Cell volume: 1381.1 ± 0.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0396
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No