Information card for entry 1554525

Structure parameters

• Formula: C26 H38 N6 O9 S2
• Calculated formula: C26 H38 N6 O9 S2
• SMILES: n1nc(nnc1CC[NH+]1CCOCC1)CC[NH+]1CCOCC1.S(=O)(=O)([O-])c1ccccc1.S(=O)(=O)([O-])c1ccccc1.O
• Title of publication: Supramolecular forces and their interplay in stabilizing complexes of organic anions: tuning binding selectivity in water
• Authors of publication: Savastano, Matteo; Bazzicalupi, Carla; García-Gallarín, Celeste; López de la Torre, Maria Dolores; Bianchi, Antonio; Melguizo, Manuel
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 1
• Pages of publication: 75
• a: 15.1627 ± 0.0005 Å
• b: 6.4915 ± 0.0004 Å
• c: 29.4057 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2894.4 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0311
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0741
• Weighted residual factors for all reflections included in the refinement: 0.0755
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No