Information card for entry 2232221

Structure parameters

• Common name: 5,5'-[(1,4-Phenylenedimethylene)bis(sulfanediyl)]bis(1- methyl-1<i>H</i>-1,2,3,4-tetrazole)
• Chemical name: 1-methyl-5-({4-[(1-methyl-1<i>H</i>-1,2,3,4-tetrazol-5- yl)sulfanylmethyl]phenyl}methylsulfanyl)-1<i>H</i>-1,2,3,4-tetrazole
• Formula: C12 H14 N8 S2
• Calculated formula: C12 H14 N8 S2
• SMILES: Cn1nnnc1SCc1ccc(cc1)CSc1nnnn1C
• Title of publication: 5,5'-[(1,4-Phenylenedimethylene)bis(sulfanediyl)]bis(1-methyl-1<i>H</i>-1,2,3,4-tetrazole)
• Authors of publication: He, Dan-Feng; Deng, Jin-Jun; Zhou, Fu-Jiang; Liu, Hong-Sheng; Wang, Li-Min
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o3063
• a: 18.464 ± 0.004 Å
• b: 7.6392 ± 0.0018 Å
• c: 13.625 ± 0.003 Å
• α: 90°
• β: 126.999 ± 0.004°
• γ: 90°
• Cell volume: 1534.8 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0531
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes