Information card for entry 4113743

Structure parameters

• Formula: C54 H65 K2 O12
• Calculated formula: C54 H65 K2 O12
• SMILES: [K+].[K+].O.O.[OH-].[O-]c1c2cccc1Cc1c(O)c(Cc3c(O)c(Cc4c(O)c(Cc5c(O)c(Cc6c(O)c(C2)ccc6)ccc5)ccc4)ccc3)ccc1.O=C(C)C.O=C(C)C.O=C(C)C.CCCCCC
• Title of publication: Synthesis, Structures, and Conformational Characteristics of Calixarene Monoanions and Dianions
• Authors of publication: Tracy A. Hanna; Lihua Liu; Alfredo M. Angeles-Boza; Xiaodi Kou; C. David Gutsche; Krzysztof Ejsmont; William H. Watson; Lev N. Zakharov; Christopher D. Incarvito; Arnold L. Rheingold
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 6228 - 6238
• a: 14.6363 ± 0.0012 Å
• b: 24.9037 ± 0.0019 Å
• c: 15.0403 ± 0.0012 Å
• α: 90°
• β: 108.012 ± 0.001°
• γ: 90°
• Cell volume: 5213.5 ± 0.7 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 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: 0.0725
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1362
• Weighted residual factors for all reflections included in the refinement: 0.1494
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No