Information card for entry 2210137

Structure parameters

• Common name: 4,4'-Bipyridinium disaccharinate dihydrate
• Chemical name: 4,4'-Bipyridinium bis(2,3-dihydro-1,1,3-trioxo-1,2-benzothiazolate) dihydrate
• Formula: C24 H22 N4 O8 S2
• Calculated formula: C24 H22 N4 O8 S2
• SMILES: C1(=O)N=S([O-])(=O)c2c1cccc2.c1cc(cc[nH+]1)c1cc[nH+]cc1.O.c12ccccc1S(=O)([O-])=NC2=O.O
• Title of publication: 4,4'-Bipyridinium disaccharinate dihydrate
• Authors of publication: Wang, Zi-Liang; Wei, Lin-Heng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o4014 - o4016
• a: 8.3215 ± 0.0019 Å
• b: 8.538 ± 0.002 Å
• c: 9.629 ± 0.002 Å
• α: 94.368 ± 0.004°
• β: 102.874 ± 0.004°
• γ: 110.281 ± 0.004°
• Cell volume: 616.7 ± 0.2 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.0754
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1427
• Weighted residual factors for all reflections included in the refinement: 0.1537
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes