Information card for entry 2211696

Structure parameters

• Chemical name: 1,3-Bis(1-phenyl-1H-tetrazole-5-ylsulfanyl)propane
• Formula: C17 H16 N8 S2
• Calculated formula: C17 H16 N8 S2
• SMILES: S(c1n(nnn1)c1ccccc1)CCCSc1nnnn1c1ccccc1
• Title of publication: 1,3-Bis(1-phenyl-1<i>H</i>-tetrazole-5-ylsulfanyl)propane
• Authors of publication: Peng Lei; Wei Wang; Qing-Shan Yang; De-Qian Shi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: o110 - o111
• a: 16.774 ± 0.003 Å
• b: 6.5029 ± 0.0013 Å
• c: 18.691 ± 0.004 Å
• α: 90°
• β: 112.24 ± 0.03°
• γ: 90°
• Cell volume: 1887.1 ± 0.8 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0694
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.1311
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes