Information card for entry 2230053

Structure parameters

• Common name: Bis(5-phenyl-1<i>H</i>-1,2,4-triazol-3-yl) disulfide dihydrate
• Chemical name: 5-phenyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)disulfanyl]-1H-1,2,4-triazole dihydrate
• Formula: C16 H16 N6 O2 S2
• Calculated formula: C16 H16 N6 O2 S2
• SMILES: c1ccccc1c1[nH]nc(n1)SSc1n[nH]c(c2ccccc2)n1.O.O
• Title of publication: Bis(5-phenyl-1<i>H</i>-1,2,4-triazol-3-yl) disulfide dihydrate
• Authors of publication: Zhu, Ai-Xin; Liu, Jun-Na; Li, Zhen; Wang, Hong-Can; Du, Yuan-Chao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1208
• a: 12.3911 ± 0.0013 Å
• b: 14.7125 ± 0.0016 Å
• c: 10.2966 ± 0.0011 Å
• α: 90°
• β: 104.125 ± 0.002°
• γ: 90°
• Cell volume: 1820.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0473
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes