Difference between revisions of "Flack parameter"
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The [http://www.chem.qmul.ac.uk/iupac/stereo/ IUPAC ''Basic Terminology of Stereochemistry''] contains definitions of related chemical terms of use to the crystallographer, ''viz'': [http://www.chem.qmul.ac.uk/iupac/stereo/A.html#01 ''absolute configuration''], [http://www.chem.qmul.ac.uk/iupac/stereo/BC.html#16 ''chiral''], [http://www.chem.qmul.ac.uk/iupac/stereo/BC.html#17 ''chirality''], [http://www.chem.qmul.ac.uk/iupac/stereo/BC.html#22 ''chirality sense''], [http://www.chem.qmul.ac.uk/iupac/stereo/DE.html#24 ''enantiomer''], [http://www.chem.qmul.ac.uk/iupac/stereo/DE.html#28 ''enantiomerically pure''], [http://www.chem.qmul.ac.uk/iupac/stereo/DE.html#32 ''enantiomorph''], [http://www.chem.qmul.ac.uk/iupac/stereo/RS.html#06 ''racemate''], [http://www.chem.qmul.ac.uk/iupac/stereo/RS.html#07 ''racemic''], [http://www.chem.qmul.ac.uk/iupac/stereo/RS.html#09 ''racemic conglomerate''] and [http://www.chem.qmul.ac.uk/iupac/stereo/RS.html#14 ''relative configuration'']. | The [http://www.chem.qmul.ac.uk/iupac/stereo/ IUPAC ''Basic Terminology of Stereochemistry''] contains definitions of related chemical terms of use to the crystallographer, ''viz'': [http://www.chem.qmul.ac.uk/iupac/stereo/A.html#01 ''absolute configuration''], [http://www.chem.qmul.ac.uk/iupac/stereo/BC.html#16 ''chiral''], [http://www.chem.qmul.ac.uk/iupac/stereo/BC.html#17 ''chirality''], [http://www.chem.qmul.ac.uk/iupac/stereo/BC.html#22 ''chirality sense''], [http://www.chem.qmul.ac.uk/iupac/stereo/DE.html#24 ''enantiomer''], [http://www.chem.qmul.ac.uk/iupac/stereo/DE.html#28 ''enantiomerically pure''], [http://www.chem.qmul.ac.uk/iupac/stereo/DE.html#32 ''enantiomorph''], [http://www.chem.qmul.ac.uk/iupac/stereo/RS.html#06 ''racemate''], [http://www.chem.qmul.ac.uk/iupac/stereo/RS.html#07 ''racemic''], [http://www.chem.qmul.ac.uk/iupac/stereo/RS.html#09 ''racemic conglomerate''] and [http://www.chem.qmul.ac.uk/iupac/stereo/RS.html#14 ''relative configuration'']. | ||
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[[Category:Fundamental crystallography]] | [[Category:Fundamental crystallography]] | ||
Revision as of 13:16, 6 February 2012
Definition
The Flack parameter is the molar fraction [math]x[/math] in the defining equation [math]C=(1-x)X + x\bar X[/math], where [math]C[/math] represents an oriented two-domain-structure crystal, twinned by inversion, consisting of an oriented domain structure [math]X[/math] and an oriented inverted domain structure [math]\bar X[/math]. In reciprocal space, the Flack parameter [math]x[/math] is defined by the structure-amplitude equation
[math]G^2(h,k,l,x)=(1-x)|F(h,k,l)|^2 + x|F(-h, -k, -l)|^2[/math].
For a multidomain-structure twin of a chiral crystal structure, an equivalent Flack parameter may be calculated according to the method of Flack and Bernardinelli (1999).
Related chemical terms
The IUPAC Basic Terminology of Stereochemistry contains definitions of related chemical terms of use to the crystallographer, viz: absolute configuration, chiral, chirality, chirality sense, enantiomer, enantiomerically pure, enantiomorph, racemate, racemic, racemic conglomerate and relative configuration.