Interaction

curated

Interaction Scheme

Molecule

New 4 4' %28ethane 1 2 diyl%29bis%281 %28tert butyl%29pyridin 1 ium%29
4,4'-(ethane-1,2-diyl)bis(1-(tert-butyl)pyridin...

c = 0.0 — 26.0 µM

Host

Corralarenes
Corral[5]arene

c = 2.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 9.18⋅105 ± 4.30⋅104 M-1
Kd =
logKa = 5.96 ± 0.02
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -34.04 ± 0.12 -8.14 ± 0.03
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Fluorescence
𝛌ex = 310.0 nm
𝛌em = 393.0 nm
Detailed information about the solvation.
Solvent System Single Solvent
Solvent Methylene dichloride
Please find here information about the dataset this interaction is part of.
Citation:

D. Guo, K. Cai, F. Stoddart, H. Han, R. Fu, R. Wang, C. Tang, M. He, J. Deng, SupraBank 2024, Corralarenes: A Family of Conjugated Tubular Hosts (dataset). https://doi.org/10.34804/supra.20221128465

Link: https://doi.org/10.34804/supra.20221128465
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

H. Han, R. Fu, R. Wang, C. Tang, M.-M. He, J.-Y. Deng, D.-S. Guo, J. F. Stoddart, K. Cai, J. Am. Chem. Soc. 2022, 144, 20351–20362.

Link: https://doi.org/10.1021/jacs.2c08144
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of 4,4'-(ethane-1,2-diyl)bis(1-(tert-butyl)pyridin-1-ium) (2.1786492374727668e-05 M) and Corral[5]arene (0 — 4.3572984749455335e-05 M).