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In the Cambridge Structural Database of small-molecule structures, more than 95% of the 500,000+ crystals have an R-factor lower than 0.15, and 9.5% have an R-factor lower than 0.03. Crystallographers also use the Free R-Factor ( R F r e e {\displaystyle R_{Free}} ) [ 3 ] to assess possible overmodeling of the data.
If the correction factor is greater than one, the reaction displays an asymmetric amplification, also known as a positive non-linear effect. Under the ML 2 model, a (+)-NLE infers a less reactive heterochiral catalyst. In this case, the equilibrium constant K also increases as the correction factor increases.
In supramolecular chemistry, [1] host–guest chemistry describes complexes that are composed of two or more molecules or ions that are held together in unique structural relationships by forces other than those of full covalent bonds. Host–guest chemistry encompasses the idea of molecular recognition and interactions through non-covalent ...
Static molecular recognition is likened to the interaction between a key and a keyhole; it is a 1:1 type complexation reaction between a host molecule and a guest molecule to form a host–guest complex. To achieve advanced static molecular recognition, it is necessary to make recognition sites that are specific for guest molecules.
Refinement of the logarithms of the free concentrations has the added advantage of automatically imposing a non-negativity constraint on the free concentrations. Once the free reactant concentrations have been calculated, the concentrations of the complexes are derived from them and the equilibrium constants.
Definition of formation volume factor Bo and gas/oil ratio Rs for oil. When oil is produced to surface temperature and pressure it is usual for some natural gas to come out of solution. The gas/oil ratio (GOR) is the ratio of the volume of gas ("scf") that comes out of solution to the volume of oil — at standard conditions.
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Conversion and its related terms yield and selectivity are important terms in chemical reaction engineering.They are described as ratios of how much of a reactant has reacted (X — conversion, normally between zero and one), how much of a desired product was formed (Y — yield, normally also between zero and one) and how much desired product was formed in ratio to the undesired product(s) (S ...