Information card for entry 1507677

Structure parameters

• Formula: C52 H58 B F4 N3 O10
• Calculated formula: C52 H58 B F4 N3 O10
• SMILES: O1c2c(OCCOCCOCCOc3c(OCCOCCOCC1)cccc3)cccc2.[nH]1c2c(c3ccc(C)cc3)ccc(c2[nH+]c1c1ccccc1)c1ccc(cc1)C.N(=O)(=O)C.[B](F)(F)(F)[F-]
• Title of publication: [2]Pseudorotaxanes from T-shaped benzimidazolium axles and [24]crown-8 wheels.
• Authors of publication: Noujeim, Nadim; Zhu, Kelong; Vukotic, V. Nicholas; Loeb, Stephen J.
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 10
• Pages of publication: 2484 - 2487
• a: 11.7513 ± 0.0015 Å
• b: 29.638 ± 0.004 Å
• c: 15.2776 ± 0.0019 Å
• α: 90°
• β: 111.368 ± 0.001°
• γ: 90°
• Cell volume: 4955.2 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0482
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No