Information card for entry 4133941

Structure parameters

• Formula: C48 H57 Cl6 N6 O4
• Calculated formula: C48 H57 Cl6 N6 O4
• SMILES: ClC(Cl)Cl.ClC(Cl)Cl.O=C(OCC)c1[nH]c(c(c1CC)CC)c1[nH]c(c(c1CC)CC)c1nc2nc(ccc2cc1)c1[nH]c(c(c1CC)CC)c1[nH]c(c(c1CC)CC)C(=O)OCC
• 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: 12.13 ± 0.002 Å
• b: 14.831 ± 0.003 Å
• c: 16.344 ± 0.003 Å
• α: 78.46 ± 0.03°
• β: 88.91 ± 0.03°
• γ: 69.37 ± 0.03°
• Cell volume: 2691.9 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2016
• Residual factor for significantly intense reflections: 0.1903
• Weighted residual factors for significantly intense reflections: 0.3995
• Weighted residual factors for all reflections included in the refinement: 0.4041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.68875 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No