volume 19 issue 5 pages 2604-2614

Topological Databases: Why Do We Need Them for Design of Coordination Polymers?

Publication typeJournal Article
Publication date2019-04-02
scimago Q2
wos Q1
SJR0.633
CiteScore5.6
Impact factor3.4
ISSN15287483, 15287505
General Chemistry
Condensed Matter Physics
General Materials Science
Abstract
We describe a set of databases that bear information on geometrical and topological properties of 1 281 254 metal coordination centers and 204 828 ligands in 593 879 crystal structures of coordination compounds from the Cambridge Structural Database. These databases contain a number of structural descriptors, which are calculated according to rigorous algorithms and can be used to derive correlations of “chemical composition – structure – property” in an automated mode then forming a knowledge database. Many examples of such correlations and possible applications of the databases for investigation and design of coordination compounds are considered.
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GOST |
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GOST Copy
Alexandrov E. V. et al. Topological Databases: Why Do We Need Them for Design of Coordination Polymers? // Crystal Growth and Design. 2019. Vol. 19. No. 5. pp. 2604-2614.
GOST all authors (up to 50) Copy
Alexandrov E. V., Shevchenko A. P., Blatov V. A. Topological Databases: Why Do We Need Them for Design of Coordination Polymers? // Crystal Growth and Design. 2019. Vol. 19. No. 5. pp. 2604-2614.
RIS |
Cite this
RIS Copy
TY - JOUR
DO - 10.1021/acs.cgd.8b01721
UR - https://doi.org/10.1021/acs.cgd.8b01721
TI - Topological Databases: Why Do We Need Them for Design of Coordination Polymers?
T2 - Crystal Growth and Design
AU - Alexandrov, Eugeny V.
AU - Shevchenko, Alexander P.
AU - Blatov, Vladislav A.
PY - 2019
DA - 2019/04/02
PB - American Chemical Society (ACS)
SP - 2604-2614
IS - 5
VL - 19
SN - 1528-7483
SN - 1528-7505
ER -
BibTex |
Cite this
BibTex (up to 50 authors) Copy
@article{2019_Alexandrov,
author = {Eugeny V. Alexandrov and Alexander P. Shevchenko and Vladislav A. Blatov},
title = {Topological Databases: Why Do We Need Them for Design of Coordination Polymers?},
journal = {Crystal Growth and Design},
year = {2019},
volume = {19},
publisher = {American Chemical Society (ACS)},
month = {apr},
url = {https://doi.org/10.1021/acs.cgd.8b01721},
number = {5},
pages = {2604--2614},
doi = {10.1021/acs.cgd.8b01721}
}
MLA
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MLA Copy
Alexandrov, Eugeny V., et al. “Topological Databases: Why Do We Need Them for Design of Coordination Polymers?.” Crystal Growth and Design, vol. 19, no. 5, Apr. 2019, pp. 2604-2614. https://doi.org/10.1021/acs.cgd.8b01721.