Information card for entry 2205531

Structure parameters

• Chemical name: 1,1'-Diphenyl-5,5'-[o-phenylenebis(methylenethio)]di-1H-tetrazole
• Formula: C22 H18 N8 S2
• Calculated formula: C22 H18 N8 S2
• SMILES: S(c1n(nnn1)c1ccccc1)Cc1ccccc1CSc1n(nnn1)c1ccccc1
• Title of publication: 1,1'-Diphenyl-5,5'-[<i>o</i>-phenylenebis(methylenethio)]di-1<i>H</i>-tetrazole
• Authors of publication: Luo, Xiao-Lan; Wang, Wei; Ma, Guo-Chun; Zhang, Wen-Qin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o1161 - o1162
• a: 12.485 ± 0.004 Å
• b: 13.666 ± 0.004 Å
• c: 25.801 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4402 ± 2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0949
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.1375
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes