Information card for entry 4133262

Structure parameters

• Formula: C82 H88 N6 O11
• Calculated formula: C82 H88 N6 O11
• SMILES: C12CC3c4c(ccc5c(c(ccc45)OCCCC)C(=O)NCc4c5ccc6c(C7c8c(ccc9c(CNC(=O)c%10c(ccc%11c3c(ccc%10%11)O2)OCCCC)c(ccc89)OCCCC)OC(C7)O6)c5ccc4OCCCC)O1.c1ccc[nH]1.c1ccc[nH]1.c1ccc[nH]1.c1ccc[nH]1.O
• Title of publication: Molecular Recognition of Hydrophilic Molecules in Water by Combining the Hydrophobic Effect with Hydrogen Bonding.
• Authors of publication: Yao, Huan; Ke, Hua; Zhang, Xiaobin; Pan, San-Jiang; Li, Ming-Shuang; Yang, Liu-Pan; Schreckenbach, Georg; Jiang, Wei
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 41
• Pages of publication: 13466 - 13477
• a: 14.1297 ± 0.0004 Å
• b: 15.4771 ± 0.0005 Å
• c: 17.635 ± 0.0005 Å
• α: 90.663 ± 0.001°
• β: 94.291 ± 0.001°
• γ: 113.283 ± 0.001°
• Cell volume: 3528.98 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 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: 0.0516
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1249
• Weighted residual factors for all reflections included in the refinement: 0.1286
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No