Information card for entry 1518364

Structure parameters

• Chemical name: ksk1615
• Formula: C81 H94 Cl6 F N5 O6
• Calculated formula: C79.5 H91 Cl3 F N5 O6
• SMILES: ClCCl.ClCCl.[F-].O1c2ccc(C3(c4[nH]c(C(c5[nH]c(C(c6[nH]c(C(c7[nH]c3cc7)(C)C)cc6)(C)c3ccc(OCCOc6c7Cc8c(O)c(Cc9c(OCC1)c(ccc9)Cc1c(O)c(Cc6ccc7)ccc1)ccc8)cc3)cc5)(C)C)cc4)C)cc2.[N+](CC)(CC)(CC)CC
• Title of publication: Ion pair-induced conformational motion in calix[4]arene-strapped calix[4]pyrroles
• Authors of publication: Kim, Sung Kuk; Lynch, Vincent M.; Hay, Benjamin P.; Kim, Jong Seung; Sessler, Jonathan L.
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 2
• Pages of publication: 1404
• a: 18.1082 ± 0.0015 Å
• b: 20.262 ± 0.002 Å
• c: 21.408 ± 0.003 Å
• α: 90°
• β: 105.284 ± 0.003°
• γ: 90°
• Cell volume: 7577 ± 1.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1056
• Residual factor for significantly intense reflections: 0.0738
• Weighted residual factors for significantly intense reflections: 0.1694
• Weighted residual factors for all reflections included in the refinement: 0.1789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.39
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No