Information card for entry 2205471

Structure parameters

• Chemical name: 5,5'-[(p-phenylenedimethylene)dithio]bis(1-phenyl-1H-1,2,3,4-tetrazole)
• Formula: C22 H18 N8 S2
• Calculated formula: C22 H18 N8 S2
• SMILES: S(c1n(nnn1)c1ccccc1)Cc1ccc(cc1)CSc1n(nnn1)c1ccccc1
• Title of publication: 5,5'-[(<i>p</i>-Phenylenedimethylene)dithio]bis(1-phenyl-1<i>H</i>-1,2,3,4-tetrazole)
• Authors of publication: Wei Wang; Bing Zhao; Peng-Wu Zheng; Xue-Min Duan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o1163 - o1164
• a: 10.114 ± 0.015 Å
• b: 10.537 ± 0.015 Å
• c: 20.92 ± 0.03 Å
• α: 90°
• β: 95.56 ± 0.03°
• γ: 90°
• Cell volume: 2219 ± 6 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: 0.0698
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes