Information card for entry 2220342

Structure parameters

• Chemical name: Di-4-pyridyl sulfide‒isophthalic acid (1/1)
• Formula: C18 H14 N2 O4 S
• Calculated formula: C18 H14 N2 O4 S
• SMILES: S(c1ccncc1)c1ccncc1.OC(=O)c1cccc(c1)C(=O)O
• Title of publication: Di-4-pyridyl sulfide‒isophthalic acid (1/1)
• Authors of publication: Qin, Jian-Hua; Li, Xiao-Dong; Wang, Jian-Ge
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2279
• a: 6.618 ± 0.006 Å
• b: 8.2 ± 0.007 Å
• c: 16.013 ± 0.013 Å
• α: 88.808 ± 0.011°
• β: 79.34 ± 0.011°
• γ: 79.275 ± 0.011°
• Cell volume: 839 ± 1.2 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1162
• Residual factor for significantly intense reflections: 0.08
• Weighted residual factors for significantly intense reflections: 0.2341
• Weighted residual factors for all reflections included in the refinement: 0.2689
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes