Information card for entry 4133268

Structure parameters

• Formula: C69 H72 N2 O13
• Calculated formula: C69 H72 N2 O13
• 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: 11.6154 ± 0.0005 Å
• b: 12.7648 ± 0.0005 Å
• c: 13.8417 ± 0.0006 Å
• α: 112.66 ± 0.003°
• β: 111.734 ± 0.003°
• γ: 96.511 ± 0.002°
• Cell volume: 1678.92 ± 0.14 ų
• Cell temperature: 160 K
• Ambient diffraction temperature: 160 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: 0.1383
• Residual factor for significantly intense reflections: 0.1113
• Weighted residual factors for significantly intense reflections: 0.3102
• Weighted residual factors for all reflections included in the refinement: 0.3342
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No