Information card for entry 4116609

Structure parameters

• Formula: C70 H95 F N6 O6
• Calculated formula: C70 H95 F N6 O6
• SMILES: [nH]1c2ccc1C(c1[nH]c(C(c3[nH]c(C(c4[nH]c(C2(C)c2ccc(cc2)O)cc4)(C)c2ccc(cc2)O)cc3)(C)c2ccc(cc2)O)cc1)(C)c1ccc(cc1)O.[N+](CCCC)(CCCC)(CCCC)CCCC.[F-].OCC.OCC.N#CC
• Title of publication: Calix[4]pyrroles Containing Deep Cavities and Fixed Walls. Synthesis, Structural Studies, and Anion Binding Properties of the Isomeric Products Derived from the Condensation of p-Hydroxyacetophenone and Pyrrole
• Authors of publication: Pavel Anzenbacher; Karolina Jursíková; Vincent M. Lynch; Philip A. Gale; Jonathan L. Sessler
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1999
• Journal volume: 121
• Pages of publication: 11020 - 11021
• a: 11.1593 ± 0.0004 Å
• b: 11.2873 ± 0.0004 Å
• c: 25.7805 ± 0.0007 Å
• α: 90°
• β: 92.901 ± 0.002°
• γ: 90°
• Cell volume: 3243.11 ± 0.19 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.1389
• Residual factor for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections: 0.1751
• Weighted residual factors for significantly intense reflections: 0.1492
• Goodness-of-fit parameter for all reflections: 1.063
• Goodness-of-fit parameter for significantly intense reflections: 1.152
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No