Information card for entry 7116433

Structure parameters

• Formula: C65 H69 N11 O19 S4
• Calculated formula: C65 H57 N11 O19 S4
• SMILES: S(=O)(=O)([O-])c1ccc(cc1)c1ccc(S(=O)(=O)[O-])cc1.S(=O)(=O)([O-])c1ccc(cc1)c1ccc(S(=O)(=O)[O-])cc1.n12c[n+](cc1)c1nc(n3c[n+](cc3)Cc3ccc(cc3)Cn3c[n+](cc3)c3nc(n4c[n+](cc4)Cc4ccc(cc4)C2)ccc3)ccc1.N(C=O)(C)C.O.O.O.O.O.O
• Title of publication: Aromatic sulfonate anion-induced pseudorotaxanes: environmentally benign synthesis, selectivity, and structural characterization
• Authors of publication: Han-Yuan Gong; Feng Tang; Brett M. Rambo; Rui Cao; Jun-Feng Xiang; Jonathan L. Sessler
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 1795
• a: 13.9 ± 0.003 Å
• b: 16.237 ± 0.003 Å
• c: 16.444 ± 0.003 Å
• α: 79.98 ± 0.03°
• β: 66.84 ± 0.03°
• γ: 73.12 ± 0.03°
• Cell volume: 3257.7 ± 1.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1209
• Residual factor for significantly intense reflections: 0.0866
• Weighted residual factors for significantly intense reflections: 0.2146
• Weighted residual factors for all reflections included in the refinement: 0.2397
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No