Information card for entry 4113737

Structure parameters

• Formula: C65 H64 Na2 O11
• Calculated formula: C65 H64 Na2 O11
• SMILES: [Na]123(Oc4c5cccc4Cc4cccc(c4[OH]1)Cc1cccc(c1O)Cc1cccc(c1[OH][Na]1([O]2=C(C)C)(Oc2c4cccc2Cc2cccc(c2[OH]1)Cc1cccc(c1O)Cc1cccc(c1[OH]3)C4)[O]=C(C)C)C5)[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: 29.155 ± 0.004 Å
• b: 37.198 ± 0.004 Å
• c: 10.5835 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11478 ± 3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.1331
• Residual factor for significantly intense reflections: 0.1016
• Weighted residual factors for significantly intense reflections: 0.2087
• Weighted residual factors for all reflections included in the refinement: 0.2236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.203
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No