Information card for entry 4133939

Structure parameters

• Formula: C50 H62 N6 O8
• Calculated formula: C50 H62 N6 O8
• SMILES: O(C(=O)c1[nH]c(c2[nH]c(c3[nH+]c4nc(c5[nH]c(c6[nH]c(c(c6CC)CC)C(=O)OCC)c(c5CC)CC)ccc4cc3)c(c2CC)CC)c(c1CC)CC)CC.O=C(O)/C=C\C(=O)[O-]
• 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: 12.8492 ± 0.0011 Å
• b: 14.4967 ± 0.0012 Å
• c: 16.6539 ± 0.0014 Å
• α: 102.285 ± 0.004°
• β: 91.716 ± 0.004°
• γ: 112.279 ± 0.004°
• Cell volume: 2783.8 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1597
• Residual factor for significantly intense reflections: 0.0963
• Weighted residual factors for significantly intense reflections: 0.2107
• Weighted residual factors for all reflections included in the refinement: 0.2422
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No