Volumetric measure of isostructurality

László Fábián, A. Kálmán

Research output: Contribution to journalArticle

147 Citations (Scopus)

Abstract

The numerical descriptors of isostructurality are critically reviewed and to overcome their limitations a new volumetric measure is proposed. It is defined as the percentage ratio of the overlapping volume of molecules in the analyzed structures to the average of the corresponding molecular volumes. For the calculation of this index a numerical approach is presented, which is also capable of treating disordered structures. The use of isostructurality calculations is demonstrated using a series of examples. Homologous 9-alkylthiophenanthrenes are used as simple illustrations of the necessity and applicability of the new descriptor. The structural changes in the inclusion compounds of 5-methoxysulfadiazine with chloroform, dioxane and tetrahydrofuran are analyzed and rationalized with the aid of isostructurality indices. The diverse relationships among a series of helical tubuland diols cocrystallized with simple phenols are also characterized. The modifications in molecular and crystal structures are correlated with the calculated degree of isostructurality.

Original languageEnglish
Pages (from-to)1099-1108
Number of pages10
JournalActa Crystallographica Section B
Volume55
Issue number6
Publication statusPublished - Dec 1 1999

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Phenols
Chloroform
Molecular Structure
tetrahydrofuran
chloroform
phenols
Molecular structure
molecular structure
Crystal structure
inclusions
crystal structure
Molecules
molecules
1,4-dioxane

ASJC Scopus subject areas

  • Structural Biology
  • Condensed Matter Physics

Cite this

Volumetric measure of isostructurality. / Fábián, László; Kálmán, A.

In: Acta Crystallographica Section B, Vol. 55, No. 6, 01.12.1999, p. 1099-1108.

Research output: Contribution to journalArticle

Fábián, László ; Kálmán, A. / Volumetric measure of isostructurality. In: Acta Crystallographica Section B. 1999 ; Vol. 55, No. 6. pp. 1099-1108.
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