Information card for entry 8103159

Structure parameters

• Chemical name: 1-methyl-5-(2-(2-(1-methyl-1H-tetrazol-5-ylthio)ethoxy)ethylthio)-1H-tetrazole
• Formula: C8 H14 N8 O S2
• Calculated formula: C8 H14 N8 O S2
• SMILES: S(c1n(nnn1)C)CCOCCSc1nnnn1C
• Title of publication: Crystal structure of 5,5'-[oxybis(ethylthio)]bis(1-methyl-1H-tetrazole), C8H14N8OS2
• Authors of publication: Wei-Qiu Kan; Jian-Fang Ma
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2011
• Journal volume: 226
• Journal issue: 3
• Pages of publication: 301
• a: 15.0365 ± 0.0012 Å
• b: 6.8075 ± 0.0006 Å
• c: 13.8335 ± 0.0011 Å
• α: 90°
• β: 96.693 ± 0.007°
• γ: 90°
• Cell volume: 1406.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0748
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.1344
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No