Information card for entry 4113746

Structure parameters

• Formula: C57 H72 K O12 Rb
• Calculated formula: C48 H52 K O11 Rb
• SMILES: [Rb+].[K+].Oc1c2cccc1Cc1c([O-])c(ccc1)Cc1c(O)c(ccc1)Cc1c(O)c(ccc1)Cc1c([O-])c(ccc1)Cc1c(O)c(ccc1)C2.O.O.O.O=C(C)C.O=C(C)C
• 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: 14.5123 ± 0.0008 Å
• b: 24.7889 ± 0.0013 Å
• c: 14.8909 ± 0.0008 Å
• α: 90°
• β: 107.954 ± 0.001°
• γ: 90°
• Cell volume: 5096.1 ± 0.5 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0811
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1607
• Weighted residual factors for all reflections included in the refinement: 0.1707
• Goodness-of-fit parameter for all reflections included in the refinement: 0.891
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No