Information card for entry 1503790

Structure parameters

• Formula: C58 H72 O18 S4
• Calculated formula: C58 H72 O18 S4
• SMILES: S1(=O)(=O)Oc2ccc3ccc(OS(=O)(=O)c4cc(S(=O)(=O)Oc5ccc6ccc(OS(=O)(=O)c7cc1c(OCCCCC)cc7OCCCCC)cc6c5)c(OCCCCC)cc4OCCCCC)cc3c2.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: 12.171 ± 0.002 Å
• b: 29.543 ± 0.006 Å
• c: 17.148 ± 0.003 Å
• α: 90°
• β: 101.92 ± 0.03°
• γ: 90°
• Cell volume: 6033 ± 2 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0591
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No