Information card for entry 7153526

Structure parameters

• Formula: C45 H74.5 B3 F12 N2 O8.25 P
• Calculated formula: C45 H74 B3 F12 N2 O8.25 P
• SMILES: [P+](CC)(CC)(CC)CC[n+]1ccc(cc1)c1cc[n+](cc1)Cc1ccc(cc1)C(C)(C)C.O1CCOCCOCCOCCOCCOCCOCCOCC1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].O
• Title of publication: [2]Rotaxanes containing pyridinium?phosphonium axles and 24-crown-8 ether wheels
• Authors of publication: Georges, Norma; Loeb, Stephen J.; Tiburcio, Jorge; Wisner, James A.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2004
• Journal volume: 2
• Journal issue: 19
• Pages of publication: 2751 - 2756
• a: 16.912 ± 0.006 Å
• b: 21.522 ± 0.008 Å
• c: 31.46 ± 0.012 Å
• α: 90.638 ± 0.007°
• β: 102.614 ± 0.007°
• γ: 105.37 ± 0.008°
• Cell volume: 10746 ± 7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2402
• Residual factor for significantly intense reflections: 0.1061
• Weighted residual factors for significantly intense reflections: 0.2777
• Weighted residual factors for all reflections included in the refinement: 0.3365
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No