Interaction Scheme

Molecule

%28%28dimethylamino%29methyl%29ferrocene
((Dimethylamino)methyl)ferrocene

Host

Cb7
CB7

Indicator

Untitled
1,6-Hexanediamine

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 2.40⋅1012 ± 8.00⋅1011 M-1
Kd =
logKa = 12.38 ± 0.15
T 25.0 °C 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -70.67 ± 0.86 -16.89 ± 0.21
ΔH = -88.0 ± 2.1 -21.03 ± 0.5
-TΔS = 17.1 ± 2.1 4.09 ± 0.5
J mol-1 K-1 cal mol-1 K-1
ΔS = -57.4 ± 7.0 -13.7 ± 1.7
These are the specifications of the determination of the experimental results.
Detection Method: Competitive
Assay Type: Competitive Binding Assay
Technique: Isothermal Titration Calorimetry
Instrument: MircoCal VP-ITC
VCell = 1400.0 𝜇L
VSyringe = 350.0 𝜇L
Molecule: syringe
Partner: cell
Indicator: cell
Detailed information about the solvation.
Solvent System Single Solvent
Solvent water
Please find here information about the dataset this interaction is part of.
Citation:

Y. Inoue, K. Kim, Y. H. Ko, S. Moghaddam, C. Yang, M. Rekharsky, M. K. Gilson, SupraBank 2022, New Ultrahigh Affinity Host−Guest Complexes of Cucurbit[7]uril with Bicyclo[2.2.2]octane and Adamantane Guests: Thermodynamic Analysis and Evaluation of M2 Affinity Calculations (dataset). https://doi.org/10.34804/supra.20210928326

Link: https://doi.org/10.34804/supra.20210928326
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

S. Moghaddam, C. Yang, M. Rekharsky, Y. H. Ko, K. Kim, Y. Inoue, M. K. Gilson, J. Am. Chem. Soc. 2011, 133, 3570–3581.

Link: https://doi.org/10.1021/ja109904u
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Binding Isotherm Simulations


The plot depicts the binding isotherm simulation of a 1:1 interaction of ((Dimethylamino)methyl)ferrocene (8.333333333333334e-12 M) and CB7 (0 — 1.6666666666666667e-11 M).