Information card for entry 4133937

Structure parameters

• Formula: C46 H60 N6 O8 S
• Calculated formula: C46 H60 N6 O8 S
• 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: 11.9458 ± 0.0005 Å
• b: 15.1939 ± 0.0005 Å
• c: 16.5538 ± 0.0006 Å
• α: 76.623 ± 0.002°
• β: 88.347 ± 0.002°
• γ: 73.614 ± 0.002°
• Cell volume: 2802.19 ± 0.18 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 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: 0.1579
• Residual factor for significantly intense reflections: 0.1139
• Weighted residual factors for significantly intense reflections: 0.2252
• Weighted residual factors for all reflections included in the refinement: 0.2461
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No