Information card for entry 8101899

Structure parameters

• Chemical name: 1,6-bis(1-phenyl-1H-tetrazol-5-ylthio)hexane
• Formula: C20 H22 N8 S2
• Calculated formula: C20 H22 N8 S2
• Title of publication: Crystal structure of 1,6-bis(1-phenyl-1H-tetrazol-5-ylthio)hexane, C~6~H~12~(SCN~4~C~6~H~5~)~2~
• Authors of publication: He, D.-P.; Dou, Y.-L.; She, J.-B.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2006
• Journal volume: 221
• Journal issue: 1
• Pages of publication: 25 - 26
• a: 7.481 ± 0.004 Å
• b: 16.759 ± 0.009 Å
• c: 8.621 ± 0.005 Å
• α: 90°
• β: 101.555 ± 0.008°
• γ: 90°
• Cell volume: 1058.9 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0578
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No