Information card for entry 7114298

Structure parameters

• Formula: C74 H98 F12 N4 O34 S4
• Calculated formula: C74 H90 F12 N4 O34 S4
• SMILES: c1cc(cc[nH+]1)c1cc[n+](cc1)CC[n+]1ccc(c2cc[nH+]cc2)cc1.FC(F)(F)S(=O)(=O)[O-].O1c2c(cccc2)OCCOCCOCCOc2c(OCCOCCOCC1)cccc2.O1c2c(OCCOCCOCCOc3c(OCCOCCOCC1)cccc3)cccc2.S(=O)(=O)([O-])C(F)(F)F.O.O.O.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].O.O.O
• Title of publication: Pseudo-polyrotaxanes based on a protonated version of the 1,2-bis(4,4′-bipyridinium)ethane‒24-crown-8 ether motif
• Authors of publication: Tiburcio, Jorge; Davidson, Gregory J. E.; Loeb, Stephen J.
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 12
• Pages of publication: 1282
• a: 17.332 ± 0.003 Å
• b: 20.385 ± 0.003 Å
• c: 12.3 ± 0.002 Å
• α: 90°
• β: 92.332 ± 0.003°
• γ: 90°
• Cell volume: 4342.1 ± 1.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1815
• Residual factor for significantly intense reflections: 0.1163
• Weighted residual factors for significantly intense reflections: 0.2865
• Weighted residual factors for all reflections included in the refinement: 0.3337
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No