Information card for entry 7051756

Structure parameters

• Formula: C70.5 H95.25 F12 N2.25 O18.25 P2
• Calculated formula: C67 H88 F12 N2 O17 P2
• SMILES: [n+]1(ccc(cc1)c1cc[n+](cc1)CC=C)CC=C.[P](F)(F)(F)(F)(F)[F-].c12OCCOCCOCCOc3c(OCCOCCOCCOc1cccc2)cccc3.O=C(C)C.[P](F)(F)(F)(F)(F)[F-].c12OCCOCCOCCOc3c(OCCOCCOCCOc2cccc1)cccc3
• 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: 14.1988 ± 0.001 Å
• b: 32.459 ± 0.002 Å
• c: 16.0338 ± 0.0011 Å
• α: 90°
• β: 97.301 ± 0.001°
• γ: 90°
• Cell volume: 7329.7 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0665
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.1349
• Weighted residual factors for all reflections included in the refinement: 0.1373
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No