Information card for entry 7005841

Structure parameters

• Formula: C70 H86 Br2 Cl24 Li2 N2 O16
• Calculated formula: C70 H86 Br2 Cl24 Li2 N2 O16
• SMILES: [Li]123([O]4CCOc5ccc6cc(ccc6c5)OCC[O]5[Li]6([O](CCOc7ccc8cc(OCC[O]2CC[O]1CC4)ccc8c7)CC[O]6CC5)([O]=C1N(C(=O)c2ccc4C(=[O]3)N(C(=O)c3ccc1c2c43)CCCCCC)CCCCCC)[OH2])[OH2].[Br-].C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.[Br-].C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.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: 10.057 ± 0.0005 Å
• b: 15.2801 ± 0.0007 Å
• c: 17.2223 ± 0.0008 Å
• α: 70.219 ± 0.002°
• β: 78.484 ± 0.002°
• γ: 83.267 ± 0.002°
• Cell volume: 2436.7 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0691
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1664
• Weighted residual factors for all reflections included in the refinement: 0.1734
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.6923 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No