Information card for entry 7005842

Structure parameters

• Formula: C68 H76 Cl6 F12 Li4 N2 O26 S4
• Calculated formula: C68 H76 Cl6 F12 Li4 N2 O26 S4
• SMILES: [Li]123[O]=C4N(C(=O)c5c6c4ccc4C(N(C(=[O][Li]78[O]9CCOc%10ccc%11cc(OCC[O]3CC[O]2CC[O]1CCOc1ccc2cc(ccc2c1)OCC[O]8CC[O]7CC9)ccc%11c%10)c(c64)cc5)CCCCCC)=O)CCCCCC.[O-]S(=O)(=O)C(F)(F)F.[O-]S(=O)(=O)C(F)(F)F.[Li+].[Li+].S(=O)(=O)([O-])C(F)(F)F.C(Cl)(Cl)Cl.S(=O)(=O)([O-])C(F)(F)F.C(Cl)(Cl)Cl
• Title of publication: Structures and solution dynamics of pseudorotaxanes mediated by alkali-metal cations.
• Authors of publication: Pascu, Sofia I.; Naumann, Christoph; Kaiser, Guido; Bond, Andrew D.; Sanders, Jeremy K. M.; Jarrosson, Thibaut
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 35
• Pages of publication: 3874 - 3884
• a: 11.413 ± 0.006 Å
• b: 12.236 ± 0.005 Å
• c: 16.274 ± 0.005 Å
• α: 98.19 ± 0.03°
• β: 105.66 ± 0.02°
• γ: 99.55 ± 0.04°
• Cell volume: 2115.6 ± 1.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1229
• Residual factor for significantly intense reflections: 0.1017
• Weighted residual factors for significantly intense reflections: 0.2691
• Weighted residual factors for all reflections included in the refinement: 0.2897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.6904 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No