Information card for entry 7052453

Structure parameters

• Formula: C108 H76 B2 Cl4 F40 Li2 N2 O16
• Calculated formula: C108 H76 B2 Cl4 F40 Li2 N2 O16
• SMILES: [B-](c1c(F)c(F)c(F)c(c1F)F)(c1c(F)c(F)c(F)c(F)c1F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.c12C(N(CCCCCC)C(=O)c1cc1c(C(=O)N(C1=[O][Li]134[OH2])CCCCCC)c2)=[O][Li]25([OH2])[O]6CC[O]2CC[O]5CCOc2c5cccc(OCC[O]1CC[O]3CC[O]4CCOc1cccc3c(OCC6)cccc13)c5ccc2.C(Cl)Cl.[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.C(Cl)Cl
• Title of publication: Cation-reinforced donor-acceptor pseudorotaxanes
• Authors of publication: Pascu, Sofia I.; Jarrosson, Thibaut; Naumann, Christoph; Otto, Sijbren; Kaiser, Guido; Sanders, Jeremy K. M.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2005
• Journal volume: 29
• Journal issue: 1
• Pages of publication: 80
• a: 10.7147 ± 0.0002 Å
• b: 13.4449 ± 0.0002 Å
• c: 19.5512 ± 0.0003 Å
• α: 103.233 ± 0.0007°
• β: 90.1735 ± 0.0007°
• γ: 94.5532 ± 0.0007°
• Cell volume: 2732.42 ± 0.08 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 ± 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: 0.0682
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for all reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.0562
• Weighted residual factors for all reflections included in the refinement: 0.0562
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No