CrystalExplorer
CrystalExplorer (CE) is a freeware designed to analysis the crystal structure with *.cif file format.[1]
Screenshot of generated Hirshfeld surface in CrystalExplorer17 | |
| Original author(s) | D Jayatilaka and MA Spackman |
|---|---|
| Initial release | 2007 |
| Stable release | CrystalExplorer 21 / 2021 |
| Operating system | Windows 10/11 (64 bit), Ubuntu 20.04 LTS, MacOS 10.13+ |
| License | free-of-charge (Conditions applicable) |
| Website | crystalexplorer |
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 edit
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 edit
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 edit
References edit
- ^ a b . crystalexplorer.scb.uwa.edu.au. Archived from the original on 7 March 2020. Retrieved 31 August 2020.
- ^ Spackman, Mark A.; Jayatilaka, Dylan (21 November 2008). "Hirshfeld surface analysis". CrystEngComm. 11: 19. doi:10.1039/B818330A.
- ^ 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.
- ^ "CrystalExplorer: a tool for displaying Hirshfeld surfaces and visualising intermolecular interactions in molecular crystals". Acta Crystallogr. A62: s90. 2006.
- ^ a b "Google Scholar". scholar.google.com.
- ^ "CrystalExplorer 2.1 - CrystalExplorer is a fully-featured molecular crystal visualization tool". software.informer.com. software.informer.com.
- ^ 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.
- ^ 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.
- ^ . crystalexplorer.scb.uwa.edu.au. Archived from the original on 7 March 2020. Retrieved 31 August 2020.
External links edit
- Official website