Information card for entry 2204588

Structure parameters

• Chemical name: 1,6-Bis(1-phenyl-1H-tetrazol-5-ylsulfanyl)hexane
• Formula: C20 H22 N8 S2
• Calculated formula: C20 H22 N8 S2
• SMILES: C(CCSc1nnnn1c1ccccc1)CCCSc1nnnn1c1ccccc1
• Title of publication: 1,6-Bis(1-phenyl-1<i>H</i>-tetrazol-5-ylsulfanyl)hexane
• Authors of publication: Wang, Wei; Liu, Hui-Min; Zhang, Wen-Qin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 11
• Pages of publication: o1979 - o1980
• a: 7.467 ± 0.003 Å
• b: 16.753 ± 0.006 Å
• c: 8.606 ± 0.003 Å
• α: 90°
• β: 101.587 ± 0.007°
• γ: 90°
• Cell volume: 1054.6 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1008
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes