Interaction

curated

Interaction Scheme

Molecule

Untitled
2,6-ANS

c = 20.0 µM

Host

Cb6
CB6

c = 0.0 — 48000.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 52.0 ± 10.0 M-1
Kd =
logKa = 1.72 ± 0.08
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -9.8 ± 0.48 -2.34 ± 0.11
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Fluorescence
𝛌ex = 330.0 nm
𝛌em = 456.0 nm
Ibound⁄Ifree = 5.0
Detailed information about the solvation.
Solvent System Complex Mixture
Solvents water
Additives Sodium sulfate 200000.0 mM
Please find here information about the dataset this interaction is part of.
Citation:

B. D. Wagner, S. J. Fitzpatrick, M. A. Gill, A. I. MacRae, N. Stojanovic, SupraBank 2025, A fluorescent host-guest complex of cucurbituril in solution: a molecular Jack O'Lantern (dataset). https://doi.org/10.34804/supra.20210928140

Link: https://doi.org/10.34804/supra.20210928140
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

B. D. Wagner, S. J. Fitzpatrick, M. A. Gill, A. I. MacRae, N. Stojanovic, Can. J. Chem. 2001, 79, 1101–1104.

Link: https://doi.org/10.1139/v01-094
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of 2,6-ANS (0.38461538461538464 M) and CB6 (0 — 0.7692307692307693 M).