Information card for entry 7150392

Structure parameters

• Formula: C56 H62 B2 F8 N6 O12
• Calculated formula: C56 H62 B2 F8 N6 O12
• SMILES: O1c2c(OCCOCCOCCOc3c(OCCOCCOCC1)cc1ccccc1c3)cc1ccccc1c2.O=N(=O)C.O=N(=O)C.n1ccc(cc1)c1cc[n+](cc1)CC[n+]1ccc(cc1)c1ccncc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: A versatile template for the formation of [2]pseudorotaxanes. 1,2-Bis(pyridinium)ethane axles and 24-crown-8 ether wheels.
• Authors of publication: Loeb, Stephen J.; Tiburcio, Jorge; Vella, Sarah J.; Wisner, James A.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2006
• Journal volume: 4
• Journal issue: 4
• Pages of publication: 667 - 680
• a: 12.2482 ± 0.0007 Å
• b: 37.03 ± 0.002 Å
• c: 13.0751 ± 0.0007 Å
• α: 90°
• β: 111.498 ± 0.002°
• γ: 90°
• Cell volume: 5517.7 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1529
• Residual factor for significantly intense reflections: 0.1121
• Weighted residual factors for significantly intense reflections: 0.2105
• Weighted residual factors for all reflections included in the refinement: 0.2335
• Goodness-of-fit parameter for all reflections included in the refinement: 1.157
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No