Information card for entry 7107096

Structure parameters

• Formula: C40 H38 N4 O8
• Calculated formula: C40 H38 N4 O8
• SMILES: O1c2c3OCCOCCOc4c(OCCOCC1)cc1CN5C6(N(Cc1c4)C(=O)N1Cc(c(CN(C61c1ccccc1)C5=O)c2)c3)c1ccccc1
• Title of publication: A Molecular Chalice with Hydrophobic Walls and Hydrophilic Rim: Self-assembly and Complexation Properties
• Authors of publication: Marc Vidal; Vanessa Kairouz; Christine DeWolf; Andreea R. Schmitzer
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 12834
• a: 8.4941 ± 0.0004 Å
• b: 14.0115 ± 0.0006 Å
• c: 14.3666 ± 0.0006 Å
• α: 103.151 ± 0.002°
• β: 92.589 ± 0.002°
• γ: 99.426 ± 0.002°
• Cell volume: 1636.46 ± 0.13 ų
• Cell temperature: 150 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: 0.0518
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.1027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No