Information card for entry 4108399

Structure parameters

• Formula: C77 H86 Cs F N4 O8
• Calculated formula: C77 H86 Cs F N4 O8
• SMILES: [Cs]12([OH2])([O]3CCOc4ccc(C5(c6[nH]c(C(c7[nH]c(C(c8[nH]c(C(c9[nH]c5cc9)(C)C)cc8)(C)c5ccc([O]2CC[O]1c1c2Cc8cccc(c8OCCC)Cc8c3c(ccc8)Cc3c(OCCC)c(ccc3)Cc1ccc2)cc5)cc7)(C)C)cc6)C)cc4)[OH]C.[F-]
• 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: 13.4993 ± 0.0002 Å
• b: 26.0185 ± 0.0007 Å
• c: 19.6409 ± 0.0005 Å
• α: 90 ± 0.005°
• β: 100.663 ± 0.002°
• γ: 90 ± 0.005°
• Cell volume: 6779.4 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0803
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No