Information card for entry 1515245

Structure parameters

• Formula: C89 H111 B2 F8 N9 O18
• Calculated formula: C89 H111 B2 F8 N9 O18
• 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: 14.951 ± 0.003 Å
• b: 16.589 ± 0.003 Å
• c: 9.3553 ± 0.0016 Å
• α: 100.333 ± 0.002°
• β: 92.296 ± 0.002°
• γ: 91.691 ± 0.002°
• Cell volume: 2279.3 ± 0.7 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: 0.1228
• Residual factor for significantly intense reflections: 0.0985
• Weighted residual factors for significantly intense reflections: 0.2636
• Weighted residual factors for all reflections included in the refinement: 0.2861
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No