Information card for entry 4133256

Structure parameters

• Formula: C75 H78 N8 O10
• Calculated formula: C75 H78 N8 O10
• SMILES: C12CC3c4c(ccc5c4ccc(c5C(=O)NCc4c5ccc6c(c5ccc4OCCCC)C4CC(Oc5c4c4ccc(c(c4cc5)CNC(=O)c4c(ccc5c3c(ccc45)O2)OCCCC)OCCCC)O6)OCCCC)O1.[nH]1ccnc1.c1c[nH]cn1.c1cnc[nH]1
• 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: 17.8845 ± 0.0007 Å
• b: 15.4597 ± 0.0006 Å
• c: 25.0685 ± 0.0009 Å
• α: 90°
• β: 97.972 ± 0.003°
• γ: 90°
• Cell volume: 6864.2 ± 0.5 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.1598
• Residual factor for significantly intense reflections: 0.0834
• Weighted residual factors for significantly intense reflections: 0.2202
• Weighted residual factors for all reflections included in the refinement: 0.2633
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No