Information card for entry 4133938

Structure parameters

• Formula: C56 H77 N6 O9
• Calculated formula: C56 H77 N6 O9
• Title of publication: Self-Assembled Cagelike Receptor That Binds Biologically Relevant Dicarboxylic Acids via Proton-Coupled Anion Recognition.
• Authors of publication: Wang, Fei; Sen, Sajal; Chen, Chuang; Bähring, Steffen; Lei, Chuanhu; Duan, Zhiming; Zhang, Zhan; Sessler, Jonathan L.; Jana, Atanu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 4
• Pages of publication: 1987 - 1994
• a: 11.7856 ± 0.0002 Å
• b: 15.0499 ± 0.0004 Å
• c: 17.5779 ± 0.0004 Å
• α: 68.685 ± 0.002°
• β: 71.465 ± 0.002°
• γ: 71.534 ± 0.002°
• Cell volume: 2681.5 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0844
• Residual factor for significantly intense reflections: 0.0725
• Weighted residual factors for significantly intense reflections: 0.1925
• Weighted residual factors for all reflections included in the refinement: 0.2013
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No