Information card for entry 2203727

Structure parameters

• Chemical name: trans-5,5'-[(2-Butene-1,4-diyl)dithio]bis(1-phenyl-1,2,3,4-tetrazole)
• Formula: C18 H16 N8 S2
• Calculated formula: C18 H16 N8 S2
• SMILES: S(c1n(nnn1)c1ccccc1)C/C=C/CSc1n(nnn1)c1ccccc1
• Title of publication: <i>trans</i>-5,5'-[(2-Butene-1,4-diyl)dithio]bis(1-phenyl-1,2,3,4-tetrazole)
• Authors of publication: Wang, Wei; Liu, Hui-Min; Zhang, Wen-Qin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 6
• Pages of publication: o1107 - o1109
• a: 9.727 ± 0.003 Å
• b: 12.77 ± 0.004 Å
• c: 15.947 ± 0.006 Å
• α: 90°
• β: 100.332 ± 0.006°
• γ: 90°
• Cell volume: 1948.7 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0814
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes