Information card for entry 1515243

Structure parameters

• Formula: C76.5 H96.5 B2 Cl1.5 F8 N4 O8
• Calculated formula: C76 H96 B2 F8 N4 O8
• SMILES: [nH]1c2c(c3ccc(C(C)(C)C)cc3)ccc(c2[nH+]c1c1ccc(cc1)c1[nH]c2c(c3ccc(C(C)(C)C)cc3)ccc(c2[nH+]1)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C.O1CCOCCOCCOCCOCCOCCOCCOCC1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• 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: 13.833 ± 0.002 Å
• b: 29.043 ± 0.004 Å
• c: 38.755 ± 0.006 Å
• α: 90°
• β: 97.751 ± 0.002°
• γ: 90°
• Cell volume: 15428 ± 4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.2103
• Residual factor for significantly intense reflections: 0.1356
• Weighted residual factors for significantly intense reflections: 0.3416
• Weighted residual factors for all reflections included in the refinement: 0.3923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No