Information card for entry 2205515

Structure parameters

• Chemical name: Bis[4-phenyl-5-(1H-1,2,4-triazol-3-yl)-4-phenyl-4H-1,2,4-triazol-3-yl] disulfide
• Formula: C20 H14 N12 S2
• Calculated formula: C20 H14 N12 S2
• SMILES: S(Sc1nnc(n1c1ccccc1)c1n[nH]cn1)c1nnc(n1c1ccccc1)c1n[nH]cn1
• Title of publication: Bis[4-phenyl-5-(1<i>H</i>-1,2,4-triazol-3-yl)-4<i>H</i>-1,2,4-triazol-3-yl] disulfide
• Authors of publication: Fu-You Pan; Jian-Guo Yang; Ding-Ben Chen; Ling Huang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o866 - o867
• a: 9.8647 ± 0.0008 Å
• b: 13.3308 ± 0.001 Å
• c: 16.9443 ± 0.0014 Å
• α: 90°
• β: 101.63 ± 0.001°
• γ: 90°
• Cell volume: 2182.5 ± 0.3 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: 0.0655
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections included in the refinement: 0.0852
• Goodness-of-fit parameter for all reflections included in the refinement: 0.868
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes