Information card for entry 4124194

Structure parameters

• Formula: C36 H41 N7 O5
• Calculated formula: C35.998 H40.992 N7 O4.998
• 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: 12.0155 ± 0.0003 Å
• b: 12.3473 ± 0.0003 Å
• c: 12.638 ± 0.0004 Å
• α: 105.802 ± 0.001°
• β: 105.396 ± 0.001°
• γ: 100.865 ± 0.001°
• Cell volume: 1669.22 ± 0.08 ų
• Cell temperature: 230 ± 2 K
• Ambient diffraction temperature: 230 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.074
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1296
• Weighted residual factors for all reflections included in the refinement: 0.1432
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No