Information card for entry 2221799

Structure parameters

• Chemical name: Dipyridinium 2,2'-dithiodinicotinate
• Formula: C22 H18 N4 O4 S2
• Calculated formula: C22 H18 N4 O4 S2
• SMILES: c1ccc(c(n1)SSc1c(cccn1)C(=O)[O-])C(=O)[O-].c1cccc[nH+]1.c1cccc[nH+]1
• Title of publication: Dipyridinium 2,2'-dithiodinicotinate
• Authors of publication: Yehye, Wagee A.; Ariffin, Azhar; Rahman, Noorsaadah Abdul; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o1068
• a: 7.9621 ± 0.0003 Å
• b: 12.3354 ± 0.0004 Å
• c: 21.5057 ± 0.0008 Å
• α: 90°
• β: 95.917 ± 0.002°
• γ: 90°
• Cell volume: 2100.94 ± 0.13 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.1114
• Residual factor for significantly intense reflections: 0.0923
• Weighted residual factors for significantly intense reflections: 0.2591
• Weighted residual factors for all reflections included in the refinement: 0.2685
• Goodness-of-fit parameter for all reflections included in the refinement: 1.586
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes