Interaction

curated

Interaction Scheme

Molecule

Napf6
Sodium hexafluorophosphate

c = 0.0 — 6250.0 µM

Host

Cyclohexanohemicucurbit 8 uril
Cyclohexanohemi cucurbit[8]uril

c = 2500.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 1.29⋅104 ± 40.0 M-1
Kd =
logKa = 4.11 ± 0.0
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -23.46 ± 0.01 -5.61 ± 0.0
ΔH = -43.8 ± 0.2 -10.47 ± 0.05
-TΔS = 20.4 4.88
J mol-1 K-1 cal mol-1 K-1
ΔS = -68.4 -16.4
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Isothermal Titration Calorimetry
Molecule: syringe
Partner: cell
Detailed information about the solvation.
Solvent System Single Solvent
Solvent methanol
Please find here information about the dataset this interaction is part of.
Citation:

S. Kaabel, J. Adamson, F. Topić, A. Kiesilä, E. Kalenius, M. Öeren, M. Reimund, E. Prigorchenko, A. Lookene, H. J. Reich, K. Rissanen, R. Aav, SupraBank 2024, Chiral hemicucurbit[8]uril as an anion receptor: selectivity to size, shape and charge distribution (dataset). https://doi.org/10.34804/supra.2021092854

Link: https://doi.org/10.34804/supra.2021092854
Export: BibTex | RIS | EndNote
Please find here information about the scholarly article describing the results derived from that data.
Citation:

S. Kaabel, J. Adamson, F. Topić, A. Kiesilä, E. Kalenius, M. Öeren, M. Reimund, E. Prigorchenko, A. Lõokene, H. J. Reich, et al., Chem. Sci. 2017, 8, 2184–2190.

Link: https://doi.org/10.1039/c6sc05058a
Export: BibTex | RIS | EndNote |

Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of Sodium hexafluorophosphate (0.0015503875968992248 M) and Cyclohexanohemi cucurbit[8]uril (0 — 0.0031007751937984496 M).