Information card for entry 4116606

Structure parameters

• Formula: C56 H58 N6 O4
• Calculated formula: C56 H58 N6 O4
• SMILES: [nH]1c2ccc1C(c1[nH]c(C(c3[nH]c(C(c4[nH]c(C2(C)c2ccc(cc2)OC)cc4)(C)c2ccc(cc2)OC)cc3)(C)c2ccc(cc2)OC)cc1)(C)c1ccc(cc1)OC.N#CC.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: 16.0292 ± 0.0004 Å
• b: 19.0713 ± 0.0006 Å
• c: 16.8933 ± 0.0005 Å
• α: 90°
• β: 111.288 ± 0.002°
• γ: 90°
• Cell volume: 4811.9 ± 0.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• 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: 0.0787
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for all reflections: 0.1141
• Weighted residual factors for significantly intense reflections: 0.0991
• Goodness-of-fit parameter for all reflections: 1.03
• Goodness-of-fit parameter for significantly intense reflections: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No