Information card for entry 2237751

Structure parameters

• Chemical name: [5,11,17,23-Tetra-<i>tert</i>-butyl-25,27-(3,6-dioxaoctan-1,8-dioxy)-26,28-bis(pyridin-2-ylmethoxy)calix[4]arene]sodium iodide‒1,2,4,5-tetrafluoro-3,6-diiodobenzene‒methanol (2/3/4)
• Formula: C146 H168 F12 I8 N4 Na2 O16
• Calculated formula: C146 H168 F12 I8 N4 Na2 O16
• SMILES: Ic1c(F)c(F)c(I)c(F)c1F.Ic1c(F)c(F)c(I)c(F)c1F.Ic1c(F)c(F)c(I)c(F)c1F.C1c2c3c(cc(c2)C(C)(C)C)Cc2c(c(cc(c2)C(C)(C)C)Cc2c(c(cc(c2)C(C)(C)C)Cc2c(c1cc(c2)C(C)(C)C)O([Na]12456)Cc7ncccc7)[O]1CC[O]2CC[O]4CC[O]35)[O]6Cc1ncccc1.OC.OC.[I-].[I-].C1c2c3c(cc(c2)C(C)(C)C)Cc2c(c(cc(c2)C(C)(C)C)Cc2c(c(cc(c2)C(C)(C)C)Cc2c(c1cc(c2)C(C)(C)C)O([Na]12456)Cc7ncccc7)[O]1CC[O]2CC[O]4CC[O]35)[O]6Cc1ncccc1.OC.OC
• Title of publication: [5,11,17,23-Tetra-<i>tert</i>-butyl-25,27-(3,6-dioxaoctan-1,8-dioxy)-26,28-bis(pyridin-2-ylmethoxy)calix[4]arene]sodium iodide‒1,2,4,5-tetrafluoro-3,6-diiodobenzene‒methanol (2/3/4)
• Authors of publication: Cavallo, Gabriella; Metrangolo, Pierangelo; Parisi, Melchiorre F.; Pilati, Tullio; Resnati, Giuseppe; Terraneo, Giancarlo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: m236 - m237
• a: 13.4019 ± 0.0012 Å
• b: 14.2255 ± 0.0012 Å
• c: 21.022 ± 0.002 Å
• α: 85.9 ± 0.02°
• β: 84.61 ± 0.02°
• γ: 65.75 ± 0.02°
• Cell volume: 3635.6 ± 0.8 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes