Information card for entry 2231386

Structure parameters

• Chemical name: Bis(4-pyridyl) disulfide‒2,2'-[(<i>p</i>-phenylenebis(oxy)]diacetic acid (1/1)
• Formula: C20 H18 N2 O6 S2
• Calculated formula: C20 H18 N2 O6 S2
• SMILES: n1ccc(cc1)SSc1ccncc1.OC(=O)COc1ccc(cc1)OCC(=O)O
• Title of publication: Bis(4-pyridyl) disulfide‒2,2'-[(<i>p</i>-phenylenebis(oxy)]diacetic acid (1/1)
• Authors of publication: Wang, Guang-Yin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o1923
• a: 14.331 ± 0.001 Å
• b: 5.057 ± 0.001 Å
• c: 28.003 ± 0.003 Å
• α: 90°
• β: 90.2 ± 0.005°
• γ: 90°
• Cell volume: 2029.4 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0531
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes