Information card for entry 2205080

Structure parameters

• Chemical name: 1,4-Bis(1-phenyl-1H-tetrazol-5-ylsulfanyl)butane
• Formula: C18 H18 N8 S2
• Calculated formula: C18 H18 N8 S2
• SMILES: S(c1n(nnn1)c1ccccc1)CCCCSc1nnnn1c1ccccc1
• Title of publication: 1,4-Bis(1-phenyl-1<i>H</i>-tetrazol-5-ylsulfanyl)butane
• Authors of publication: Wang, Wei; Liu, Hui-Min; Zhang, Wen-Qin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: o206 - o207
• a: 9.463 ± 0.0017 Å
• b: 12.879 ± 0.002 Å
• c: 16.44 ± 0.003 Å
• α: 90°
• β: 105.802 ± 0.003°
• γ: 90°
• Cell volume: 1927.9 ± 0.6 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: 0.0575
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes