Information card for entry 4102322

Structure parameters

• Formula: C78 H88 N4 O8
• Calculated formula: C78 H88 N4 O8
• SMILES: O1c2ccc(C3(c4[nH]c(C(c5[nH]c(C(c6[nH]c(cc6)C(c6[nH]c3cc6)(C)C)(c3ccc(OCCOc6c7Cc8cccc(c8OCCC)Cc8cccc(c8OCC1)Cc1cccc(c1OCCC)Cc6ccc7)cc3)C)cc5)(C)C)cc4)C)cc2.OC.OC
• Title of publication: A Calix[4]arene Strapped Calix[4]pyrrole: An Ion-Pair Receptor Displaying Three Different Cesium Cation Recognition Modes
• Authors of publication: Sung Kuk Kim; Jonathan L. Sessler; Dustin E. Gross; Chang-Hee Lee; Jong Seung Kim; Vincent M. Lynch; Laetitia H. Delmau; Benjamin P. Hay
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 5827 - 5836
• a: 10.5877 ± 0.0005 Å
• b: 17.6496 ± 0.0008 Å
• c: 35.4397 ± 0.0013 Å
• α: 90°
• β: 95.51 ± 0.002°
• γ: 90°
• Cell volume: 6592 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2145
• Residual factor for significantly intense reflections: 0.0696
• Weighted residual factors for significantly intense reflections: 0.1359
• Weighted residual factors for all reflections included in the refinement: 0.1782
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No