Information card for entry 1503792

Structure parameters

• Formula: C66 H76 N2 O18 S4
• Calculated formula: C66 H76 N2 O18 S4
• SMILES: S1(=O)(=O)Oc2cc3cc(OS(=O)(=O)c4c(OCCC(C)C)cc5cc(OCCC(C)C)c(S(=O)(=O)Oc6cc7cc(OS(=O)(=O)c8cc9c(cc8OCCC(C)C)cc(OCCC(C)C)c1c9)ccc7cc6)cc5c4)ccc3cc2.O=CN(C)C.O=CN(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: 13.203 ± 0.003 Å
• b: 12.335 ± 0.003 Å
• c: 20.643 ± 0.004 Å
• α: 90°
• β: 100.89 ± 0.03°
• γ: 90°
• Cell volume: 3301.4 ± 1.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0832
• Residual factor for significantly intense reflections: 0.0704
• Weighted residual factors for significantly intense reflections: 0.1838
• Weighted residual factors for all reflections included in the refinement: 0.1918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No