Information card for entry 7712742

Structure parameters

• Formula: C24 H46 Cl5 N5 O4
• Calculated formula: C24 H38 Cl5 N5 O4
• SMILES: [Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[nH+]1c2ccc3cc2cc2c1ccc(c2)C[NH2+]CCC[NH2+]CCC[NH2+]CCC[NH2+]C3.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: 7.688 ± 0.001 Å
• b: 13.744 ± 0.002 Å
• c: 15.732 ± 0.002 Å
• α: 80.34 ± 0.01°
• β: 79.66 ± 0.01°
• γ: 79.5 ± 0.01°
• Cell volume: 1592.2 ± 0.4 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0791
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1428
• Weighted residual factors for all reflections included in the refinement: 0.1594
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No