Information card for entry 1543098

Structure parameters

• Formula: C40 H48 N4 O14
• Calculated formula: C40 H48 N4 O14
• Title of publication: Macrocyclic squaramides: anion receptors with high sulfate binding affinity and selectivity in aqueous media
• Authors of publication: Qin, Lei; Hartley, Anna; Turner, Peter; Elmes, Robert B. P.; Jolliffe, Katrina A.
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 7
• Pages of publication: 4563
• a: 6.0434 ± 0.0003 Å
• b: 8.9035 ± 0.0005 Å
• c: 20.1417 ± 0.001 Å
• α: 101.174 ± 0.005°
• β: 91.268 ± 0.004°
• γ: 107.342 ± 0.005°
• Cell volume: 1011.2 ± 0.1 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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: 0.1039
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.176
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No