CrystalExplorer (CE) is a freeware designed to analysis the
crystal structure
In crystallography, crystal structure is a description of the ordered arrangement of atoms, ions or molecules in a crystal, crystalline material. Ordered structures occur from the intrinsic nature of the constituent particles to form symmetric pat ...
with
*.cif file format.
CE is helpful to investigate different areas of
solid-state chemistry Solid-state chemistry, also sometimes referred as materials chemistry, is the study of the synthesis, structure, and properties of solid phase materials, particularly, but not necessarily exclusively of, non-molecular solids. It therefore has a str ...
such as
Hirshfeld surface analysis,
intermolecular interactions
An intermolecular force (IMF) (or secondary force) is the force that mediates interaction between molecules, including the electromagnetic forces of attraction
or repulsion which act between atoms and other types of neighbouring particles, e.g. a ...
,
polymorphism, effect of pressure and temperature on
crystal structure
In crystallography, crystal structure is a description of the ordered arrangement of atoms, ions or molecules in a crystal, crystalline material. Ordered structures occur from the intrinsic nature of the constituent particles to form symmetric pat ...
,
single-crystal
In materials science, a single crystal (or single-crystal solid or monocrystalline solid) is a material in which the crystal lattice of the entire sample is continuous and unbroken to the edges of the sample, with no grain boundaries
In m ...
to single-crystal reactions, analyzing the voids present in crystal, and structure-property relationships.
The graphical interface of CE towards the 3D crystal structure visualization aids in drawing the crystal structure with or without Hirshfeld surface.
History
CrystalExplorer launched as a graphical user interface which facilitates the visualization of interactions in molecular crystal structures. In 2006, M. A. Spackman's student Dylan Jayatilaka and coworkers presented a paper about their new crystallographic software in the occasion of 23rd European Crystallographic Meeting (ECM23) conducted in Leuven. This software was designed by School of Biomedical and Chemical Sciences, University of Western Australia, Nedlands 6009, Australia. From 2006 onward researchers started citing the program in their research papers.
CrystalExplorer 2.1 designed for Mac OS X, Windows and Linux platforms for the analysis of crystal structures and can be used to investigate many areas of solid-state chemistry such as studying
intermolecular interactions
An intermolecular force (IMF) (or secondary force) is the force that mediates interaction between molecules, including the electromagnetic forces of attraction
or repulsion which act between atoms and other types of neighbouring particles, e.g. a ...
,
polymorphism, the effects of pressure and temperature on
crystal structure
In crystallography, crystal structure is a description of the ordered arrangement of atoms, ions or molecules in a crystal, crystalline material. Ordered structures occur from the intrinsic nature of the constituent particles to form symmetric pat ...
s, single-crystal to single-crystal reactions, analyzing crystal voids, structure-property relationships, isostructural compounds,
and calculate intermolecular interaction energies.
Currently in 2020 September, there are more than 2000 research papers that cite CrystalExplorer software as per google scholar analysis.
Licence
CrystalExplorer17 is licensed free-of-charges under conditions, such as not using the free version of CrystalExplorer to conduct commercial or confidential research, or research that is not likely to be published in a peer-reviewed journal.
See also
*
Cambridge Crystallographic Data Centre
The Cambridge Crystallographic Data Centre (CCDC) is a non-profit organisation based in Cambridge, England. Its primary activity is the compilation and maintenance of the Cambridge Structural Database, a database of small molecule crystal struc ...
*
Crystallographic Information File
Crystallographic Information File (CIF) is a standard text file format for representing crystallographic information, promulgated by the International Union of Crystallography (IUCr). CIF was developed by the IUCr Working Party on Crystallographic ...
*
International Union of Crystallography
The International Union of Crystallography (IUCr) is an organisation devoted to the international promotion and coordination of the science of crystallography. The IUCr is a member of the International Council for Science (ICSU).
Objectives
...
References
External links
*
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