Information card for entry 2230945

Structure parameters

• Chemical name: Bis[(1-methyl-1<i>H</i>-tetrazol-5-yl)sulfanyl]ethane
• Formula: C6 H10 N8 S2
• Calculated formula: C6 H10 N8 S2
• SMILES: S(CCSc1n(nnn1)C)c1n(nnn1)C
• Title of publication: Bis[(1-methyl-1<i>H</i>-tetrazol-5-yl)sulfanyl]ethane
• Authors of publication: Li, Chun-Rong; Chen, Tao; Xia, Zheng-Qiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1669
• a: 7.5905 ± 0.0017 Å
• b: 7.9958 ± 0.0017 Å
• c: 10.398 ± 0.002 Å
• α: 95.206 ± 0.003°
• β: 92.922 ± 0.003°
• γ: 115.109 ± 0.002°
• Cell volume: 566.3 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0652
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1152
• Weighted residual factors for all reflections included in the refinement: 0.1347
• Goodness-of-fit parameter for all reflections included in the refinement: 1.391
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes