Information card for entry 1515242

Structure parameters

• Formula: C100 H114 N4 O10
• Calculated formula: C92 H98 N4 O8
• SMILES: [nH]1c2c(c3ccc(C(C)(C)C)cc3)ccc(c2nc1c1ccc(cc1)c1[nH]c2c(c3ccc(C(C)(C)C)cc3)ccc(c2n1)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C.O1c2c(OCCOCCOCCOc3c(OCCOCCOCC1)cc1ccccc1c3)cc1ccccc1c2
• 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: 14.1231 ± 0.0017 Å
• b: 23.13 ± 0.003 Å
• c: 26.377 ± 0.003 Å
• α: 90°
• β: 100.575 ± 0.002°
• γ: 90°
• Cell volume: 8470.2 ± 1.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.2292
• Residual factor for significantly intense reflections: 0.169
• Weighted residual factors for significantly intense reflections: 0.3701
• Weighted residual factors for all reflections included in the refinement: 0.407
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No