Information card for entry 2206336

Structure parameters

• Chemical name: Bis[2-(1-phenyl-1H-tetrazol-5-ylsulfanyl)ethoxy] ether
• Formula: C20 H22 N8 O2 S2
• Calculated formula: C20 H22 N8 O2 S2
• SMILES: C(OCCSc1nnnn1c1ccccc1)COCCSc1nnnn1c1ccccc1
• Title of publication: Bis[2-(1-phenyl-1<i>H</i>-tetrazol-5-ylsulfanyl)ethoxy] ether
• Authors of publication: Wei Wang; Bing Zhao; Peng-Wu Zheng; Xue-Min Duan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2623 - o2624
• a: 14.929 ± 0.005 Å
• b: 8.2223 ± 0.0016 Å
• c: 18.737 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2300 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.091
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 1.101
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No