Information card for entry 7051755

Structure parameters

• Formula: C62 H83.16 F12 N2 O16.58 P2
• Calculated formula: C62 H82 F12 N2 O16.576 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: 13.7147 ± 0.0017 Å
• b: 29.563 ± 0.004 Å
• c: 16.5 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6689.9 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0733
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.1947
• Weighted residual factors for all reflections included in the refinement: 0.2004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No