Information card for entry 1515241

Structure parameters

• Formula: C67 H74 B F4 N3 O8
• Calculated formula: C67 H74 B F4 N3 O8
• SMILES: [nH]1c2c(c3ccc(C(C)(C)C)cc3)ccc(c2[nH+]c1c1ccccc1)c1ccc(cc1)C(C)(C)C.O1c2c(OCCOCCOCCOc3c(OCCOCCOCC1)cc1ccccc1c3)cc1ccccc1c2.[B](F)(F)(F)[F-].N#CC
• Title of publication: Bis(benzimidazolium) axles and crown ether wheels: a versatile templating pair for the formation of [2]rotaxane molecular shuttles
• Authors of publication: Zhu, Kelong; Vukotic, V. Nicholas; Noujeim, Nadim; Loeb, Stephen J.
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 11
• Pages of publication: 3265
• a: 16.242 ± 0.0013 Å
• b: 18.9077 ± 0.0016 Å
• c: 19.5236 ± 0.0016 Å
• α: 90°
• β: 94.318 ± 0.001°
• γ: 90°
• Cell volume: 5978.7 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1417
• Residual factor for significantly intense reflections: 0.0763
• Weighted residual factors for significantly intense reflections: 0.1953
• Weighted residual factors for all reflections included in the refinement: 0.2443
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No