Information card for entry 4113748

Structure parameters

• Formula: C30 H27 Cl3 O4
• Calculated formula: C30 H27 Cl3 O4
• SMILES: c1(c2cccc1Cc1c(c(Cc3c(c(Cc4c(c(C2)ccc4)O)ccc3)O)ccc1)O)OC.C(Cl)(Cl)Cl
• 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: 14.2184 ± 0.001 Å
• b: 11.3149 ± 0.0008 Å
• c: 16.9918 ± 0.0012 Å
• α: 90°
• β: 94.405 ± 0.001°
• γ: 90°
• Cell volume: 2725.6 ± 0.3 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.102
• Residual factor for significantly intense reflections: 0.0869
• Weighted residual factors for significantly intense reflections: 0.2477
• Weighted residual factors for all reflections included in the refinement: 0.2633
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No