Information card for entry 4116608

Structure parameters

• Formula: C50 H52 N4 O4
• Calculated formula: C50 H52 N4 O6
• SMILES: c12[C@](c3ccc([C@](c4ccc([nH]4)[C@@](c4ccc([C@@](c([nH]2)cc1)(C)c1ccc(cc1)O)[nH]4)(C)c1ccc(cc1)O)(C)c1ccc(cc1)O)[nH]3)(C)c1ccc(cc1)O.CO.CO
• 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: 9.453 ± 0.0003 Å
• b: 14.998 ± 0.0005 Å
• c: 14.672 ± 0.0005 Å
• α: 90°
• β: 102.922 ± 0.002°
• γ: 90°
• Cell volume: 2027.46 ± 0.12 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0845
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for all reflections: 0.1152
• Weighted residual factors for significantly intense reflections: 0.0985
• Goodness-of-fit parameter for all reflections: 0.985
• Goodness-of-fit parameter for significantly intense reflections: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No