Information card for entry 8101956

Structure parameters

• Chemical name: 1,3-bis(1-phenyl-1H-tetrazol-5-ylthio)propane
• Formula: C17 H16 N8 S2
• Calculated formula: C17 H16 N8 S2
• SMILES: n1(nnnc1SCCCSc1n(nnn1)c1ccccc1)c1ccccc1
• Title of publication: Crystal structure of 1,3-bis(1-phenyl-1H-tetrazol-5-ylthio)propane, C~3~H~6~(SCN~4~C~6~H~5~)~2~
• Authors of publication: Zhang, G.-F.; Dou, Y.-L.; She, J.-B.; Zhao, S.-M.; Liu, H.-Q.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2006
• Journal volume: 221
• Journal issue: 2
• Pages of publication: 185 - 186
• a: 16.716 ± 0.005 Å
• b: 6.4919 ± 0.0019 Å
• c: 18.64 ± 0.006 Å
• α: 90°
• β: 112.126 ± 0.005°
• γ: 90°
• Cell volume: 1873.8 ± 1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.128
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1282
• 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: No