Interaction

curated

Interaction Scheme

Molecule

Xe
Xe

c = 2340.0 µM

Host

Spherand
Cryptophane-A acid

c = 50.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 38.0 ± 4.0 M-1
Kd =
logKa = 1.58 ± 0.05
T 22.0 °C ≈ 295 K
kin= 9500.0 ± M-1s-1
kout= 250.0 ± 130.0 s-1
Energy kJ mol-1 kcal mol-1
ΔG = -8.93 ± 0.26 -2.13 ± 0.06
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Nuclear Magnetic Resonance
Δδbound = -166.37 ppm
Detailed information about the solvation.
Solvent System Single Solvent
Solvent dimethyl sulfoxide
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
Export: BibTex | RIS | EndNote
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
Export: BibTex | RIS | EndNote |

Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of Xe (0.5263157894736842 M) and Cryptophane-A acid (0 — 1.0526315789473684 M).