Information card for entry 7712744

Structure parameters

• Formula: C24 H44 N10 O18
• Calculated formula: C24 H38 N10 O18
• SMILES: [nH+]1c2ccc3cc2cc2c1ccc(c2)C[NH2+]CCC[NH2+]CCC[NH2+]CCC[NH2+]C3.N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].O.O.O
• Title of publication: Inorganic Anion Recognition in Aqueous Solution by Coupling Nearby Highly Hydrophilic and Hydrophobic Moieties in a Macrocyclic Receptor
• Authors of publication: Bencini, Andrea; Romano, Giammarco Maria; Savastano, Matteo; Bazzicalupi, Carla; Lippolis, Vito; Chelli, Riccardo
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 7.664 ± 0.001 Å
• b: 11.93 ± 0.001 Å
• c: 19.291 ± 0.002 Å
• α: 78.898 ± 0.009°
• β: 82.8 ± 0.01°
• γ: 87.09 ± 0.01°
• Cell volume: 1716.5 ± 0.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.153
• Residual factor for significantly intense reflections: 0.0944
• Weighted residual factors for significantly intense reflections: 0.2592
• Weighted residual factors for all reflections included in the refinement: 0.2906
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No