Interaction

curated

Interaction Scheme

Molecule

Phenol
Phenol

Host

Cb8
CB8

Cofactor

1 methyl 3 4 4 %283 methylimidazol 3 ium 1 yl%29methyl phenyl phenyl methyl imidazol 1 ium
1-methyl-3-[[4-[4-[(3-methylimidazol-3-ium-1-yl...

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 9250.0 ± 456.0 M-1
Kd =
logKa = 3.97 ± 0.02
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -22.64 ± 0.12 -5.41 ± 0.03
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Associative Binding Assay
Technique: Isothermal Titration Calorimetry
Instrument: MicroCal VP-ITC
VCell = 1400.0 𝜇L
VSyringe = 350.0 𝜇L
Molecule: syringe
Partner: cell
Cofactor: cell
Detailed information about the solvation.
Solvent System Single Solvent
Solvent water
Please find here information about the dataset this interaction is part of.
Citation:

O. A. Scherman, F. Biedermann, D. Jiao, SupraBank 2024, Size Selective Supramolecular Cages from Aryl-Bisimidazolium Derivatives and Cucurbit[8]uril (dataset). https://doi.org/10.34804/supra.2021092863

Link: https://doi.org/10.34804/supra.2021092863
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

D. Jiao, F. Biedermann, O. A. Scherman, Org. Lett. 2011, 13, 3044–3047.

Link: https://doi.org/10.1021/ol200911w
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of Phenol (0.002162162162162162 M) and CB8 (0 — 0.004324324324324324 M).