Information card for entry 4113740

Structure parameters

• Formula: C64 H95 O9 Rb
• Calculated formula: C60 H84 O8 Rb
• SMILES: c1(c2cc(cc1Cc1c(c(cc(c1)C(C)(C)C)Cc1c(c(cc(c1)C(C)(C)C)Cc1c(c(cc(c1)C(C)(C)C)C2)O1)O2)O3)C(C)(C)C)O[Rb]123([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1
• 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: 13.0013 ± 0.0006 Å
• b: 13.0013 ± 0.0006 Å
• c: 18.2767 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3089.4 ± 0.3 ų
• Cell temperature: 128 ± 2 K
• Ambient diffraction temperature: 128 ± 2 K
• Number of distinct elements: 4
• Space group number: 85
• Hermann-Mauguin space group symbol: P 4/n :2
• Hall space group symbol: -P 4a
• Residual factor for all reflections: 0.0878
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1583
• Weighted residual factors for all reflections included in the refinement: 0.1727
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No