Information card for entry 1543095

Structure parameters

• Formula: C28 H32 N4 O6 S2
• Calculated formula: C28 H32 N4 O6 S2
• SMILES: S(=O)(C)C.S(=O)(C)C.O=C1C2=C(NCc3cccc(c3)CNC3=C(NCc4cccc(c4)CN2)C(=O)C3=O)C1=O
• 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: 8.4474 ± 0.0005 Å
• b: 8.6414 ± 0.0004 Å
• c: 10.5047 ± 0.0006 Å
• α: 101.755 ± 0.004°
• β: 103.383 ± 0.005°
• γ: 98.623 ± 0.004°
• Cell volume: 714.54 ± 0.07 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.0902
• Goodness-of-fit parameter for all reflections included in the refinement: 1.323
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No