Information card for entry 4117343

Structure parameters

• Formula: C81.5 H91 Cl3 K N5 O13
• Calculated formula: C81.5 H88 Cl3 K N5 O13
• 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: 15.839 ± 0.002 Å
• b: 14.841 ± 0.002 Å
• c: 35.024 ± 0.004 Å
• α: 90°
• β: 93.29 ± 0.004°
• γ: 90°
• Cell volume: 8219.4 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.3493
• Residual factor for significantly intense reflections: 0.1751
• Weighted residual factors for significantly intense reflections: 0.3201
• Weighted residual factors for all reflections included in the refinement: 0.3622
• Goodness-of-fit parameter for all reflections included in the refinement: 1.699
• Diffraction radiation wavelength: 0.71074 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No