Information card for entry 7114299

Structure parameters

• Formula: C98 H126 F12 N4 O40 S4
• Calculated formula: C98 H118 F12 N4 O40 S4
• SMILES: c1[nH+]ccc(c1)c1cc[n+](cc1)CC[n+]1ccc(c2cc[nH+]cc2)cc1.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].O1c2c(OCCOCCOCCOc3c(OCCOCCOCC1)cccc3)cccc2.O1c2c(cccc2)OCCOCCOCCOc2c(OCCOCCOCC1)cccc2.O.O.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].O1c2c(cccc2)OCCOCCOCCOc2c(OCCOCCOCC1)cccc2.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: 11.653 ± 0.004 Å
• b: 14.953 ± 0.005 Å
• c: 17.266 ± 0.006 Å
• α: 98.355 ± 0.007°
• β: 93.107 ± 0.006°
• γ: 110.818 ± 0.007°
• Cell volume: 2764 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.135
• Residual factor for significantly intense reflections: 0.0873
• Weighted residual factors for significantly intense reflections: 0.2482
• Weighted residual factors for all reflections included in the refinement: 0.2867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No