Information card for entry 7102424

Structure parameters

• Formula: C164 H176 F24 N8 O52 S8
• Calculated formula: C164 H172 F24 N8 O52 S8
• SMILES: c1c2cccc1c1ccc(C[n+]3ccc(c4cc[n+](CC[n+]5ccc(c6cc[n+](Cc7ccc(c8cc(c9ccc(C[n+]%10ccc(c%11cc[n+](CC[n+]%12ccc(c%13cc[n+](Cc%14ccc2cc%14)cc%13)cc%12)cc%11)cc%10)cc9)ccc8)cc7)cc6)cc5)cc4)cc3)cc1.FC(F)(F)S(=O)(=O)[O-].FC(F)(S(=O)(=O)[O-])F.FC(F)(F)S(=O)(=O)[O-].O1c2c(cccc2)OCCOCCOCCOc2c(OCCOCCOCC1)cccc2.O1c2c(cccc2)OCCOCCOCCOc2c(cccc2)OCCOCCOCC1.S(=O)(=O)(C(F)(F)F)[O-].O.O.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].O1c2c(OCCOCCOCCOc3c(OCCOCCOCC1)cccc3)cccc2.S(=O)(=O)(C(F)(F)F)[O-].O.O
• Title of publication: Host-guest interactions template: the synthesis of a [3]catenane.
• Authors of publication: Hubbard, Amy L; Davidson, Gregory J E; Patel, Roopa H; Wisner, James A; Loeb, Stephen J
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2004
• Journal issue: 2
• Pages of publication: 138 - 139
• a: 14.531 ± 0.003 Å
• b: 18.149 ± 0.004 Å
• c: 19.061 ± 0.004 Å
• α: 63.152 ± 0.003°
• β: 77.773 ± 0.004°
• γ: 89.381 ± 0.004°
• Cell volume: 4362.3 ± 1.5 ų
• Cell temperature: 173.5 ± 0.1 K
• Ambient diffraction temperature: 173.5 ± 0.1 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: 0.1066
• Residual factor for significantly intense reflections: 0.0897
• Weighted residual factors for significantly intense reflections: 0.2031
• Weighted residual factors for all reflections included in the refinement: 0.2161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No