Information card for entry 1503675

Structure parameters

• Formula: C52 H65 N4 O26.5 S4
• Calculated formula: C52 H44 N4 O26.5 S4
• SMILES: S(=O)(=O)([O-])c1cc2c(O)c(c1)Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1O)C2.[n+]12ccccc1c1[n+](cccc1)CC2.[n+]12ccccc1c1[n+](cccc1)CC2.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Highly effective binding of viologens by p-sulfonatocalixarenes for the treatment of viologen poisoning.
• Authors of publication: Wang, Kui; Guo, Dong-Sheng; Zhang, Hong-Qing; Li, Dong; Zheng, Xi-Long; Liu, Yu
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2009
• Journal volume: 52
• Journal issue: 20
• Pages of publication: 6402 - 6412
• a: 13.699 ± 0.005 Å
• b: 13.796 ± 0.005 Å
• c: 15.189 ± 0.006 Å
• α: 88.402 ± 0.011°
• β: 77.838 ± 0.006°
• γ: 81.671 ± 0.01°
• Cell volume: 2776.6 ± 1.8 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.1057
• Residual factor for significantly intense reflections: 0.071
• Weighted residual factors for significantly intense reflections: 0.1784
• Weighted residual factors for all reflections included in the refinement: 0.2027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No