Information card for entry 1515244

Structure parameters

• Formula: C89.5 H107.5 B2 Cl1.5 F8 N5 O12
• Calculated formula: C89.49 H107.47 B2 Cl1.5 F8 N4.99 O11.98
• 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.O1c2c(OCCOCCOCCOCCOc3c(OCCOCCOCCOCC1)cccc3)cccc2.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].C(Cl)(Cl)Cl.O=N(=O)C
• 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: 21.517 ± 0.003 Å
• b: 39.753 ± 0.005 Å
• c: 11.1884 ± 0.0015 Å
• α: 90°
• β: 96.934 ± 0.002°
• γ: 90°
• Cell volume: 9500 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.2158
• Residual factor for significantly intense reflections: 0.1563
• Weighted residual factors for significantly intense reflections: 0.2932
• Weighted residual factors for all reflections included in the refinement: 0.3319
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No