Information card for entry 1503674

Structure parameters

• Formula: C48 H44.5 N4 O20.25 S8
• Calculated formula: C48 H42 N4 O20.25 S8
• SMILES: S1c2c(O)c(Sc3c(O)c(Sc4c(O)c(Sc5c(O)c1cc(S(=O)(=O)[O-])c5)cc(S(=O)(=O)[O-])c4)cc(S(=O)(=O)[O-])c3)cc(S(=O)(=O)[O-])c2.[n+]12ccccc1c1[n+](cccc1)CC2.[n+]12ccccc1c1[n+](cccc1)CC2.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: 12.6727 ± 0.0005 Å
• b: 30.0947 ± 0.0013 Å
• c: 13.5037 ± 0.0006 Å
• α: 90°
• β: 96.832 ± 0.003°
• γ: 90°
• Cell volume: 5113.5 ± 0.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0561
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No