Information card for entry 2204461

Structure parameters

• Chemical name: Hemi(4,4'-bipyridylium) hydrogen 2,2'-dithiodibenzoate monohydrate
• Formula: C38 H32 N2 O10 S4
• Calculated formula: C38 H32 N2 O10 S4
• SMILES: c1(ccccc1C(=O)O)SSc1ccccc1C(=O)[O-].[nH+]1ccc(c2cc[nH+]cc2)cc1.O.c1(ccccc1C(=O)O)SSc1ccccc1C(=O)[O-].O
• Title of publication: 4,4'-Bipyridylium bis(hydrogen 2,2'-dithiodibenzoate) dihydrate
• Authors of publication: Hu, Rui-Feng; Wen, Yi-Hang; Zhang, Jian; Li, Zhao-Ji; Yao, Yuan-Gen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 11
• Pages of publication: o2029 - o2031
• a: 7.913 ± 0.002 Å
• b: 11.192 ± 0.002 Å
• c: 11.438 ± 0.003 Å
• α: 64.8 ± 0.02°
• β: 82.26 ± 0.03°
• γ: 77.32 ± 0.03°
• Cell volume: 893.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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 significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1459
• Weighted residual factors for all reflections included in the refinement: 0.186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes