Information card for entry 4113736

Structure parameters

• Formula: C31 H33 Li O7
• Calculated formula: C31 H33 Li O7
• SMILES: [Li](Oc1c2cccc1Cc1c(O)c(Cc3c(O)c(Cc4c(O)c(C2)ccc4)ccc3)ccc1)([OH2])([OH2])[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: 10.7535 ± 0.0005 Å
• b: 14.7011 ± 0.0007 Å
• c: 18.2911 ± 0.0009 Å
• α: 90°
• β: 106.986 ± 0.001°
• γ: 90°
• Cell volume: 2765.5 ± 0.2 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: 0.0474
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No