Information card for entry 4108398

Structure parameters

• Formula: C96 H82 Cl Cs F N5 O14
• Calculated formula: C84 Cl3 Cs F N4 O11
• SMILES: [Cs]12345[O]6CC[O]1CC[O]5CC[O]3CC[O]4CC[O]2c1c2Cc3c4OCCOc5ccc(C7(c8[nH]c(C(c9[nH]c(C(c%10[nH]c(C(C)(C)c%11[nH]c7cc%11)cc%10)(c7ccc(OCCOc%10c(Cc1ccc2)cccc%10Cc1cccc(Cc4ccc3)c61)cc7)C)cc9)(C)C)cc8)C)cc5.[F-].ClC(Cl)Cl.OC.OC
• Title of publication: Crown-6-calix[4]arene-Capped Calix[4]pyrrole: An Ion-Pair Receptor for Solvent-Separated CsF Ions
• Authors of publication: Jonathan L. Sessler; Sung Kuk Kim; Dustin E. Gross; Chang-Hee Lee; Jong Seung Kim; Vincent M. Lynch
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 13162 - 13166
• a: 20.67 ± 0.0005 Å
• b: 27.198 ± 0.0007 Å
• c: 28.726 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 16149.3 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.2815
• Residual factor for significantly intense reflections: 0.1683
• Weighted residual factors for significantly intense reflections: 0.3399
• Weighted residual factors for all reflections included in the refinement: 0.4349
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No