Information card for entry 7051757

Structure parameters

• Formula: C60 H79.2 F12 N2 O16.6 P2
• Calculated formula: C60 H78 F12.004 N2 O16.598 P2
• Title of publication: Encapsulation of 4,4′-bipyridinium cations by two crown ether molecules: formation and structure of [3]pseudorotaxanes
• Authors of publication: Nikitin, Kirill; Müller-Bunz, Helge
• Journal of publication: New Journal of Chemistry
• Year of publication: 2009
• Journal volume: 33
• Journal issue: 12
• Pages of publication: 2472
• a: 16.3602 ± 0.0017 Å
• b: 13.2368 ± 0.0014 Å
• c: 29.792 ± 0.003 Å
• α: 90°
• β: 90.006 ± 0.002°
• γ: 90°
• Cell volume: 6451.7 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0728
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.1794
• Weighted residual factors for all reflections included in the refinement: 0.1844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No