Information card for entry 2221780

Structure parameters

• Chemical name: Di-4-pyridyl disulfide‒isophthalic acid (1/1)
• Formula: C18 H14 N2 O4 S2
• Calculated formula: C18 H14 N2 O4 S2
• SMILES: c1(ccncc1)SSc1ccncc1.O=C(O)c1cccc(c1)C(=O)O
• Title of publication: Di-4-pyridyl disulfide‒isophthalic acid (1/1)
• Authors of publication: Wang, Dan-Jun; Zhao, Jun-Ming; Zhang, Jie; Lin, Jian-Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o1055
• a: 5.9616 ± 0.0012 Å
• b: 10.024 ± 0.002 Å
• c: 29.797 ± 0.006 Å
• α: 90°
• β: 93.71 ± 0.03°
• γ: 90°
• Cell volume: 1776.9 ± 0.6 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• 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: 0.0955
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.1347
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes