Information card for entry 7116434

Structure parameters

• Formula: C62 H69 N10 O21.5 S4
• Calculated formula: C62 H50 N10 O21.5 S4
• 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: 14.166 ± 0.003 Å
• b: 16.38 ± 0.003 Å
• c: 18.029 ± 0.004 Å
• α: 103.04 ± 0.03°
• β: 109.53 ± 0.03°
• γ: 98.05 ± 0.03°
• Cell volume: 3733.8 ± 1.8 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.1912
• Residual factor for significantly intense reflections: 0.0984
• Weighted residual factors for significantly intense reflections: 0.1985
• Weighted residual factors for all reflections included in the refinement: 0.2439
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No