Information card for entry 4117340

Structure parameters

• Formula: C84 H91 N7 O9
• Calculated formula: C84 H91 N7 O9
• SMILES: O1c2ccc(C3(c4[nH]c(C(c5[nH]c(C(c6[nH]c(C(c7[nH]c3cc7)(C)C)cc6)(C)c3ccc(OCCOc6c7Cc8c9OCCOCCOCCOCCOc%10c(Cc6ccc7)cccc%10Cc6c(OCC1)c(ccc6)Cc9ccc8)cc3)cc5)(C)C)cc4)C)cc2.N#CC.N#CC.N#CC
• Title of publication: Controlling Cesium Cation Recognition via Cation Metathesis within an Ion Pair Receptor
• Authors of publication: Sung Kuk Kim; Gabriela I. Vargas-Zúñiga; Benjamin P. Hay; Neil J. Young; Laetitia H. Delmau; Charles Masselin; Chang-Hee Lee; Jong Seung Kim; Vincent M. Lynch; Bruce A. Moyer; Jonathan L. Sessler
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 1782 - 1792
• a: 10.5466 ± 0.0012 Å
• b: 18.26 ± 0.002 Å
• c: 19.653 ± 0.002 Å
• α: 85.338 ± 0.003°
• β: 76.63 ± 0.003°
• γ: 77.25 ± 0.004°
• Cell volume: 3589.6 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1424
• Residual factor for significantly intense reflections: 0.0867
• Weighted residual factors for significantly intense reflections: 0.1522
• Weighted residual factors for all reflections included in the refinement: 0.1743
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No