Information card for entry 4119057

Structure parameters

• Formula: C82 H92 Cl6 Cs F N4 O11
• Calculated formula: C79 H85 Cs F N4 O10
• SMILES: [Cs]1234[O]5c6c7Cc8cccc9c8OCCOc8ccc(C%10(c%11[nH]c(C(c%12[nH]c(C(c%13[nH]c(C(c%14[nH]c%10cc%14)(C)C)cc%13)(C)c%10ccc(OCCOc%13c(cccc%13Cc6ccc7)Cc6c([O]4CC[O]3CC[O]2CC[O]1CC5)c(ccc6)C9)cc%10)cc%12)(C)C)cc%11)C)cc8.[F-].OC
• Title of publication: KF and CsF Recognition and Extraction by a Calix[4]crown-5 Strapped Calix[4]pyrrole Multitopic Receptor
• Authors of publication: Sung Kuk Kim; Vincent M. Lynch; Neil J. Young; Benjamin P. Hay; Chang-Hee Lee; Jong Seung Kim; 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: 20837 - 20843
• a: 20.693 ± 0.0013 Å
• b: 26.3422 ± 0.0016 Å
• c: 28.8106 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 15704.6 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1695
• Residual factor for significantly intense reflections: 0.0917
• Weighted residual factors for significantly intense reflections: 0.175
• Weighted residual factors for all reflections included in the refinement: 0.1926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.255
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No