Information card for entry 1503788

Structure parameters

• Formula: C42 H52 O18 S4
• Calculated formula: C42 H52 O18 S4
• SMILES: S1(=O)(=O)Oc2cc(OS(=O)(=O)c3c(OCCC)cc(OCCC)c(S(=O)(=O)Oc4cc(OS(=O)(=O)c5cc1c(OCCC)cc5OCCC)ccc4)c3)ccc2.O=C(C)C.O=C(C)C
• Title of publication: One-pot formation and characterization of macrocyclic aromatic tetrasulfonates.
• Authors of publication: Geng, Mingwei; Zhang, Dechun; Wu, Xiangxiang; He, Lan; Gong, Bing
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 4
• Pages of publication: 923 - 926
• a: 18.02 ± 0.003 Å
• b: 18.02 ± 0.003 Å
• c: 7.3542 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2388.1 ± 0.7 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 4
• Space group number: 113
• Hermann-Mauguin space group symbol: P -4 21 m
• Hall space group symbol: P -4 2ab
• Residual factor for all reflections: 0.0428
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections included in the refinement: 0.0792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No