Information card for entry 7116430

Structure parameters

• Formula: C58 H74 N10 O26 S4
• Calculated formula: C58 H46 N10 O26 S4
• SMILES: C1n2c[n+](cc2)c2cccc(n2)n2c[n+](cc2)Cc2ccc(cc2)Cn2c[n+](cc2)c2cccc(n2)n2c[n+](cc2)Cc2ccc1cc2.O=S(=O)([O-])c1cccc2c1cccc2S(=O)(=O)[O-].O=S(=O)([O-])c1c2cccc(S(=O)(=O)[O-])c2ccc1.O.O.O.O.O.O.O.O.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: 10.5682 ± 0.001 Å
• b: 12.4098 ± 0.001 Å
• c: 13.8043 ± 0.0016 Å
• α: 70.117 ± 0.002°
• β: 82.636 ± 0.003°
• γ: 85.85 ± 0.002°
• Cell volume: 1687.7 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0909
• Residual factor for significantly intense reflections: 0.0701
• Weighted residual factors for significantly intense reflections: 0.1592
• Weighted residual factors for all reflections included in the refinement: 0.1793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No