CrystalExplorer explained

CrystalExplorer
CrystalExplorer
Logo Caption:CrystalExplorer
Author:D Jayatilaka and MA Spackman
Latest Release Version:CrystalExplorer 21
Operating System:Windows 10/11 (64 bit),
Ubuntu 20.04 LTS,
MacOS 10.13+
License:free-of-charge (Conditions applicable)

CrystalExplorer (CE) is a freeware designed to analysis the crystal structure with

file format.[1]

CE is helpful to investigate different areas of solid-state chemistry such as Hirshfeld surface analysis, intermolecular interactions, polymorphism, effect of pressure and temperature on crystal structure, single-crystal to single-crystal reactions, analyzing the voids present in crystal, and structure-property relationships.[2]

The graphical interface of CE towards the 3D crystal structure visualization aids in drawing the crystal structure with or without Hirshfeld surface.[3]

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.[4] 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.[5]

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, polymorphism, the effects of pressure and temperature on crystal structures, single-crystal to single-crystal reactions, analyzing crystal voids, structure-property relationships,[6] isostructural compounds,[7] and calculate intermolecular interaction energies.[8]

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.[9]

See also

Notes and References

  1. Web site: CrystalExplorer Main Page . crystalexplorer.scb.uwa.edu.au . 31 August 2020 . 7 March 2020 . https://web.archive.org/web/20200307141005/https://crystalexplorer.scb.uwa.edu.au/wiki/index.php/Main_Page . dead .
  2. Hirshfeld surface analysis . CrystEngComm . 21 November 2008 . 11 . 19 . 10.1039/B818330A . Spackman . Mark A. . Jayatilaka . Dylan .
  3. Mackenzie. Campbell F.. Spackman. Peter R.. Jayatilaka. Dylan. Spackman. Mark A.. 2017-07-04. CrystalExplorer model energies and energy frameworks: extension to metal coordination compounds, organic salts, solvates and open-shell systems. IUCrJ. 4. Pt 5. 575–587. 10.1107/S205225251700848X. 2052-2525. 5600021. 28932404.
  4. CrystalExplorer: a tool for displaying Hirshfeld surfaces and visualising intermolecular interactions in molecular crystals . Acta Crystallogr. . 2006 . A62 . s90 .
  5. Web site: Google Scholar. scholar.google.com.
  6. Web site: CrystalExplorer 2.1 - CrystalExplorer is a fully-featured molecular crystal visualization tool . software.informer.com . software.informer.com.
  7. Arunkumar . Chellaiah . Quantitative crystal structure analysis of fluorinated porphyrins . Journal of Fluorine Chemistry . 13 Apr 2014 . 163 . 16–22 . 10.1016/j.jfluchem.2014.04.002 .
  8. Spackman . P. R. . Spackman . M. A. . CrystalExplorer: a program for Hirshfeld surface analysis, visualization and quantitative analysis of molecular crystals . J. Appl. Crystallogr. . 18 Mar 2021 . 54 . 3 . 1006–1011 . 10.1107/S1600576721002910 . 34188619 . 8202033 .
  9. Web site: CrystalExplorer - Licensing. crystalexplorer.scb.uwa.edu.au. 31 August 2020. 7 March 2020. https://web.archive.org/web/20200307132543/https://crystalexplorer.scb.uwa.edu.au/licence.html. dead.