Information card for entry 7038569

Structure parameters

• Formula: C59 H67 Br K N13 O23
• Calculated formula: C59 H67 Br K N13 O23
• SMILES: [K]1234567([O]8c9c([O]6CC[O]4CC[O]2CCOCC8)cc(NC(=O)Nc2ccc(N(=O)=O)cc2)c(NC(=O)Nc2ccc(N(=O)=O)cc2)c9)[O]2c4cc(c(NC(=O)Nc6ccc(N(=O)=O)cc6)cc4[O]7CC[O]5CC[O]3CC[O]1CC2)NC(=O)Nc1ccc(N(=O)=O)cc1.O=CN(C)C.[Br-]
• 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: 14.9756 ± 0.0003 Å
• b: 26.2676 ± 0.0005 Å
• c: 16.2138 ± 0.0003 Å
• α: 90°
• β: 97.748 ± 0.002°
• γ: 90°
• Cell volume: 6319.8 ± 0.2 ų
• Cell temperature: 123.01 ± 0.1 K
• Ambient diffraction temperature: 123.01 ± 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: 0.0678
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.1288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No