Information card for entry 7038570

Structure parameters

• Formula: C56 H60 I K N12 O22
• Calculated formula: C56 H60 I K N12 O22
• SMILES: [K]12345678([O]9c%10c([O]4CC[O]3CC[O]2CC[O]1CC9)cc(NC(=O)Nc1ccc(N(=O)=O)cc1)c(c%10)NC(=O)Nc1ccc(N(=O)=O)cc1)[O]1c2c([O]8CC[O]7CC[O]6CC[O]5CC1)cc(NC(=O)Nc1ccc(N(=O)=O)cc1)c(NC(=O)Nc1ccc(N(=O)=O)cc1)c2.[I-]
• Title of publication: Ion pair complexes and anion binding in the solution of a ditopic receptor.
• Authors of publication: Mäkelä, T; Rissanen, K.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 15
• Pages of publication: 6481 - 6490
• a: 15.5513 ± 0.0004 Å
• b: 25.384 ± 0.0006 Å
• c: 16.1619 ± 0.0004 Å
• α: 90°
• β: 96.677 ± 0.002°
• γ: 90°
• Cell volume: 6336.7 ± 0.3 ų
• Cell temperature: 123 ± 0.1 K
• Ambient diffraction temperature: 123 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0705
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1521
• Weighted residual factors for all reflections included in the refinement: 0.1571
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No