Interaction

curated

Interaction Scheme

Molecule

Iodide
I-

c = 0.0 — 5000.0 µM

Host

Bn12bu1
Bn12BU

c = 490.0 µM

Indicator

Thiocyanate
Thiocyanate

c = 1130.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 2.80⋅1010 ± 5.60⋅109 M-1
Kd =
logKa = 10.45 ± 0.09
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -59.63 ± 0.5 -14.25 ± 0.12
ΔH = -62.3 ± 6.23 -14.89 ± 1.49
-TΔS = 2.7 0.65
J mol-1 K-1 cal mol-1 K-1
ΔS = -9.1 -2.2
These are the specifications of the determination of the experimental results.
Detection Method: Competitive
Assay Type: Competitive Binding Assay
Technique: Isothermal Titration Calorimetry
Molecule: syringe
Partner: cell
Indicator: cell
Detailed information about the solvation.
Solvent System Single Solvent
Solvent chloroform
Please find here information about the dataset this interaction is part of.
Citation:

V. Havel, V. Sindelar, SupraBank 2024, Anion Binding Inside a Bambus[6]uril Macrocycle in Chloroform (dataset). https://doi.org/10.34804/supra.20210928359

Link: https://doi.org/10.34804/supra.20210928359
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

V. Havel, V. Sindelar, ChemPlusChem 2015, 80, 1601–1606.

Link: https://doi.org/10.1002/cplu.201500345
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of I- (7.142857142857143e-10 M) and Bn12BU (0 — 1.4285714285714286e-09 M).