Information card for entry 4119157

Structure parameters

• Formula: C70 H80 B2 F8 N4 O16
• Calculated formula: C70 H80 B2 F8 N4 O16
• SMILES: [B](F)(F)(F)[F-].Cc1cc(C)cc(C(=O)OCc2ccc(cc2)c2cc[n+](CC[n+]3ccc(c4ccc(COC(=O)c5cc(cc(C)c5)C)cc4)cc3)cc2)c1.N(=O)(=O)C.O1c2c(OCCOCCOCCOc3c(OCCOCCOCC1)cccc3)cccc2.[B](F)(F)(F)[F-].N(=O)(=O)C
• Title of publication: Mesomorphic [2]Rotaxanes: Sheltering Ionic Cores with Interlocking Components
• Authors of publication: Natalie D. Suhan; Stephen J. Loeb; S. Holger Eichhorn
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 400 - 408
• a: 9.9847 ± 0.0015 Å
• b: 12.0015 ± 0.0018 Å
• c: 15.433 ± 0.002 Å
• α: 69.605 ± 0.002°
• β: 86.8 ± 0.002°
• γ: 81.055 ± 0.002°
• Cell volume: 1712.3 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0878
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.159
• Weighted residual factors for all reflections included in the refinement: 0.1753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No