Information card for entry 2012976

Structure parameters

• Chemical name: 4,4'-bipyridinium-1,1'-bis(2-ethylsulfonate)-bis(hydroquinone)
• Formula: C26 H28 N2 O10 S2
• Calculated formula: C26 H28 N2 O10 S2
• SMILES: c1cc(cc[n+]1CCS(=O)(=O)[O-])c1cc[n+](cc1)CCS(=O)(=O)[O-].c1(ccc(cc1)O)O.Oc1ccc(O)cc1
• Title of publication: A zwitterionic viologen disulfonate‒hydroquinone charge-transfer crystal: 2,2'-(4,4'-bipyridinium-1,1'-diyl)di(ethanesulfonate)‒hydroquinone (1/2)
• Authors of publication: Robinson, Paul D.; Smith, Kevin R.; Vermeulen, Lori A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 10
• Pages of publication: o632 - o634
• a: 20.006 ± 0.005 Å
• b: 11.072 ± 0.003 Å
• c: 11.882 ± 0.003 Å
• α: 90°
• β: 98.94 ± 0.02°
• γ: 90°
• Cell volume: 2600 ± 1.2 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.066
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes