Information card for entry 4133942

Structure parameters

• Formula: C30 H36 N4 O4
• Calculated formula: C30 H36 N4 O4
• SMILES: O=C(OCC)c1[nH]c(c(c1CC)CC)c1nc2nc(ccc2cc1)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: 11.0628 ± 0.0002 Å
• b: 26.8155 ± 0.0004 Å
• c: 9.3804 ± 0.0001 Å
• α: 90°
• β: 98.755 ± 0.001°
• γ: 90°
• Cell volume: 2750.31 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.065
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1635
• Weighted residual factors for all reflections included in the refinement: 0.1664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No