Information card for entry 7051561

Structure parameters

• Formula: C27 H37 I K N3 O7
• Calculated formula: C27 H37 I K N3 O7
• SMILES: [K+].[I-].O1CCOCCOCCOCCOCCOCC1.c1ccccc1NC(=O)Nc1ccc2c(c1)cc[nH]2
• Title of publication: Cation‒π interaction: a case for macrocycle‒cation π-interaction by its ureidoarene counteranion
• Authors of publication: Arnal-Herault, Carole; Barboiu, Mihail; Petit, Eddy; Michau, Mathieu; van der Lee, Arie
• Journal of publication: New Journal of Chemistry
• Year of publication: 2005
• Journal volume: 29
• Journal issue: 12
• Pages of publication: 1535
• a: 8.7154 ± 0.0009 Å
• b: 10.755 ± 0.001 Å
• c: 32.742 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3069 ± 0.5 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0788
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for all reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0299
• Weighted residual factors for all reflections included in the refinement: 0.0299
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9194
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No