Information card for entry 4124192

Structure parameters

• Formula: C41.5 H47.5 Cl5.5 N8 Na O11
• Calculated formula: C41.5 H47.5 Cl5.5 N8 Na O11
• SMILES: C1Oc2cc(ccc2)n2cc(c3c(cc(c(c3)c3cn(nn3)c3cc(OCCOCCOCCOC1)ccc3)NC(C(C)(C)C)=O)NC(C(C)(C)C)=O)nn2.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.[Na+].[O-]Cl(=O)(=O)=O
• 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: 15.2227 ± 0.001 Å
• b: 17.5544 ± 0.0012 Å
• c: 20.4454 ± 0.0015 Å
• α: 71.201 ± 0.004°
• β: 74.532 ± 0.004°
• γ: 70.716 ± 0.004°
• Cell volume: 4802.7 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0678
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1374
• Weighted residual factors for all reflections included in the refinement: 0.1481
• Goodness-of-fit parameter for all reflections included in the refinement: 1.176
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No