CrystalExplorer

Last updated

CrystalExplorer
Original authors D Jayatilaka and MA Spackman
Initial release2007;19 years ago (2007)
Stable release
CrystalExplorer 21 / 2021;5 years ago (2021)
Operating system Windows 10/11 (64 bit),
Ubuntu 20.04 LTS,
MacOS 10.13+
License free-of-charge (Conditions applicable)
Website crystalexplorer.net

CrystalExplorer (CE) is a freeware designed to analysis the crystal structure with *.cif file format. [1]

Contents

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. [1] [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. [5]

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

References

  1. 1 2 "CrystalExplorer Main Page". crystalexplorer.scb.uwa.edu.au. Archived from the original on 7 March 2020. Retrieved 31 August 2020.
  2. ↑ Spackman, Mark A.; Jayatilaka, Dylan (21 November 2008). "Hirshfeld surface analysis" . CrystEngComm. 11: 19. doi:10.1039/B818330A.
  3. ↑ Mackenzie, Campbell F.; Spackman, Peter R.; Jayatilaka, Dylan; Spackman, Mark A. (4 July 2017). "CrystalExplorer model energies and energy frameworks: extension to metal coordination compounds, organic salts, solvates and open-shell systems". IUCrJ. 4 (Pt 5): 575–587. doi: 10.1107/S205225251700848X . ISSN   2052-2525. PMC   5600021 . PMID   28932404.
  4. ↑ "CrystalExplorer: a tool for displaying Hirshfeld surfaces and visualising intermolecular interactions in molecular crystals". Acta Crystallogr. A62: s90. 2006.
  5. 1 2 "Google Scholar". scholar.google.com.
  6. ↑ "CrystalExplorer 2.1 - CrystalExplorer is a fully-featured molecular crystal visualization tool". software.informer.com. software.informer.com.
  7. ↑ Arunkumar, Chellaiah (13 April 2014). "Quantitative crystal structure analysis of fluorinated porphyrins" . Journal of Fluorine Chemistry. 163: 16–22. doi:10.1016/j.jfluchem.2014.04.002.
  8. ↑ Spackman, P. R.; Spackman, M. A. (18 March 2021). "CrystalExplorer: a program for Hirshfeld surface analysis, visualization and quantitative analysis of molecular crystals". J. Appl. Crystallogr. 54 (3): 1006–1011. doi:10.1107/S1600576721002910. PMC   8202033 . PMID   34188619.
  9. ↑ "CrystalExplorer - Licensing". crystalexplorer.scb.uwa.edu.au. Archived from the original on 7 March 2020. Retrieved 31 August 2020.
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