Information card for entry 4113741

Structure parameters

• Formula: C52 H54 Cl3 Li O9
• Calculated formula: C52 H54 Cl3 Li O9
• SMILES: ClC(Cl)Cl.[Li](Oc1c2cccc1Cc1c(O)c(ccc1)Cc1c(O)c(ccc1)Cc1c(O)c(ccc1)Cc1c(O)c(ccc1)Cc1c(O)c(ccc1)C2)([O]=C(C)C)([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: 12.0435 ± 0.0008 Å
• b: 18.8487 ± 0.0012 Å
• c: 22.2687 ± 0.0014 Å
• α: 90°
• β: 104.437 ± 0.001°
• γ: 90°
• Cell volume: 4895.5 ± 0.5 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 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: 0.1441
• Residual factor for significantly intense reflections: 0.081
• Weighted residual factors for significantly intense reflections: 0.2017
• Weighted residual factors for all reflections included in the refinement: 0.2339
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No