Interaction

curated

Interaction Scheme

Molecule

Xe
Xe

c = 0.0 — 4740.0 µM

Host

Cb6
CB*6

c = 100.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 3400.0 ± 100.0 M-1
Kd =
logKa = 3.53 ± 0.01
T 22.0 °C ≈ 295 K
Energy kJ mol-1 kcal mol-1
ΔG = -19.95 ± 0.07 -4.77 ± 0.02
ΔH = 2.3 ± 0.3 0.55 ± 0.07
-TΔS = -2.4 ± 0.3 -0.57 ± 0.07
J mol-1 K-1 cal mol-1 K-1
ΔS = 8.1 ± 1.0 1.9 ± 0.2
Comment
Please check thermodynamic parameters.
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Isothermal Titration Calorimetry
Molecule: syringe
Partner: syringe
Detailed information about the solvation.
Solvent System Single Solvent
Solvent water
Please find here information about the dataset this interaction is part of.
Citation:

K. Kim, Y. H. Ko, Y. Kim, N. Selvapalam, B. S. Kim, H. J. Lee, H. C. Lee, SupraBank 2024, Water soluble cucurbit[6]uril derivative as a potential Xe carrier for 129Xe NMR-based biosensors (dataset). https://doi.org/10.34804/supra.20210928248

Link: https://doi.org/10.34804/supra.20210928248
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

B. S. Kim, Y. H. Ko, Y. Kim, H. J. Lee, N. Selvapalam, H. C. Lee, K. Kim, Chem. Commun. 2008, 2756.

Link: https://doi.org/10.1039/B805724A
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of Xe (0.0058823529411764705 M) and CB*6 (0 — 0.011764705882352941 M).