Information card for entry 4124193

Structure parameters

• Formula: C42 H50 Cl6 I N8 Na O7
• Calculated formula: C42 H50 Cl6 I N8 Na O7
• SMILES: c12cn(c3cc(ccc3)OCCOCCOCCOCCOc3cc(n4nnc(c4)c4cc1c(cc4NC(=O)C(C)(C)C)NC(=O)C(C)(C)C)ccc3)nn2.ClC(Cl)Cl.[I-].[Na+].C(Cl)(Cl)Cl
• Title of publication: Electrostatic and Allosteric Cooperativity in Ion-Pair Binding: A Quantitative and Coupled Experiment-Theory Study with Aryl-Triazole-Ether Macrocycles.
• Authors of publication: Qiao, Bo; Sengupta, Arkajyoti; Liu, Yun; McDonald, Kevin P.; Pink, Maren; Anderson, Joseph R.; Raghavachari, Krishnan; Flood, Amar H.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 30
• Pages of publication: 9746 - 9757
• a: 36.269 ± 0.003 Å
• b: 13.8644 ± 0.0011 Å
• c: 22.4297 ± 0.0016 Å
• α: 90°
• β: 116.552 ± 0.003°
• γ: 90°
• Cell volume: 10089.1 ± 1.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.114
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.1642
• Weighted residual factors for all reflections included in the refinement: 0.187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No