Interaction

curated

Interaction Scheme

Molecule

Xe
Xe

c = 390.0 µM

Host

Cb6
CB6

c = 3.4 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 2500.0 ± 400.0 M-1
Kd =
logKa = 3.4 ± 0.07
T 22.0 °C ≈ 295 K
kin= 5250000.0 ± M-1s-1
kout= 2100.0 ± 300.0 s-1
Energy kJ mol-1 kcal mol-1
ΔG = -19.2 ± 0.4 -4.59 ± 0.1
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Nuclear Magnetic Resonance
Δδbound = -96.1 ppm
Detailed information about the solvation.
Solvent System Single Solvent
Solvent water
Please find here information about the dataset this interaction is part of.
Citation:

A. Hennig, M. Kunth, C. Witte, L. Schröder, SupraBank 2024, Identification, classification, and signal amplification capabilities of high-turnover gas binding hosts in ultra-sensitive NMR (dataset). https://doi.org/10.34804/supra.20210928157

Link: https://doi.org/10.34804/supra.20210928157
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

M. Kunth, C. Witte, A. Hennig, L. Schröder, Chem. Sci. 2015, 6, 6069–6075.

Link: https://doi.org/10.1039/c5sc01400j
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of Xe (0.008 M) and CB6 (0 — 0.016 M).