Information card for entry 7152473

Structure parameters

• Formula: C82 H94 B2 F8 N8 O24
• Calculated formula: C76 H76 B2 F8 N2 O12
• SMILES: [B](F)(F)(F)[F-].c1c[c]ccc1c1cc[n+](cc1)CC[n+]1ccc(c2cc[c]cc2)cc1.O(Cc1cc2OCCOCCOCCOc3c(OCCOCCOCCOc2cc1COc1ccccc1)cc(c(c3)COc1ccccc1)COc1ccccc1)c1ccccc1.[B](F)(F)(F)[F-]
• Title of publication: [2]Pseudorotaxanes, [2]rotaxanes and metal-organic rotaxane frameworks containing tetra-substituted dibenzo[24]crown-8 wheels.
• Authors of publication: Mercer, Darren J.; Yacoub, Joe; Zhu, Kelong; Loeb, Stephanie K.; Loeb, Stephen J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 30
• Pages of publication: 6094 - 6104
• a: 37.627 ± 0.006 Å
• b: 12.68 ± 0.002 Å
• c: 20.775 ± 0.003 Å
• α: 90°
• β: 123.038 ± 0.002°
• γ: 90°
• Cell volume: 8309 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1669
• Residual factor for significantly intense reflections: 0.1216
• Weighted residual factors for significantly intense reflections: 0.3558
• Weighted residual factors for all reflections included in the refinement: 0.3818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.259
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No