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Synthesis, structural characterization, Hirshfeld surface analysis and QTAIM analysis of 3-(4-cyanothiophen-3-yl)-[1,2,4]selenadiazolo[4,5-a]pyridin-4-ium chloride. / Sapronov, Alexander A.; Dukhnovsky, Evgeny A.; Kubasov, Alexey S.; Novikov, Alexander S.; Grishina, Maria M.; Dobrokhotova, Ekaterina V.; Komarovskikh, Milena R.; Shikhaliyev, Namiq Q.; Akkurt, Mehmet; Bhattarai, Ajaya; Tskhovrebov, Alexander G.
In:
Acta Crystallographica Section E Crystallographic Communications, Vol. 81, No. 3, 01.03.2025, p. 224-228.
Research output: Contribution to journal › Article › peer-review
Harvard
Sapronov, AA, Dukhnovsky, EA, Kubasov, AS
, Novikov, AS, Grishina, MM, Dobrokhotova, EV, Komarovskikh, MR, Shikhaliyev, NQ, Akkurt, M, Bhattarai, A & Tskhovrebov, AG 2025, '
Synthesis, structural characterization, Hirshfeld surface analysis and QTAIM analysis of 3-(4-cyanothiophen-3-yl)-[1,2,4]selenadiazolo[4,5-a]pyridin-4-ium chloride',
Acta Crystallographica Section E Crystallographic Communications, vol. 81, no. 3, pp. 224-228.
https://doi.org/10.1107/s205698902500115xAPA
Sapronov, A. A., Dukhnovsky, E. A., Kubasov, A. S.
, Novikov, A. S., Grishina, M. M., Dobrokhotova, E. V., Komarovskikh, M. R., Shikhaliyev, N. Q., Akkurt, M., Bhattarai, A., & Tskhovrebov, A. G. (2025).
Synthesis, structural characterization, Hirshfeld surface analysis and QTAIM analysis of 3-(4-cyanothiophen-3-yl)-[1,2,4]selenadiazolo[4,5-a]pyridin-4-ium chloride.
Acta Crystallographica Section E Crystallographic Communications,
81(3), 224-228.
https://doi.org/10.1107/s205698902500115xVancouver
Sapronov AA, Dukhnovsky EA, Kubasov AS
, Novikov AS, Grishina MM, Dobrokhotova EV et al.
Synthesis, structural characterization, Hirshfeld surface analysis and QTAIM analysis of 3-(4-cyanothiophen-3-yl)-[1,2,4]selenadiazolo[4,5-a]pyridin-4-ium chloride.
Acta Crystallographica Section E Crystallographic Communications. 2025 Mar 1;81(3):224-228.
https://doi.org/10.1107/s205698902500115xAuthor
Sapronov, Alexander A. ; Dukhnovsky, Evgeny A. ; Kubasov, Alexey S.
; Novikov, Alexander S. ; Grishina, Maria M. ; Dobrokhotova, Ekaterina V. ; Komarovskikh, Milena R. ; Shikhaliyev, Namiq Q. ; Akkurt, Mehmet ; Bhattarai, Ajaya ; Tskhovrebov, Alexander G. /
Synthesis, structural characterization, Hirshfeld surface analysis and QTAIM analysis of 3-(4-cyanothiophen-3-yl)-[1,2,4]selenadiazolo[4,5-a]pyridin-4-ium chloride. In:
Acta Crystallographica Section E Crystallographic Communications. 2025 ; Vol. 81, No. 3. pp. 224-228.
BibTeX
@article{6553577ba1d84680aa897d0740037992,
title = "Synthesis, structural characterization, Hirshfeld surface analysis and QTAIM analysis of 3-(4-cyanothiophen-3-yl)-[1,2,4]selenadiazolo[4,5-a]pyridin-4-ium chloride",
abstract = "The title compound, C 11H 6N 3SSe +·Cl -, produced by the reaction between 3,4-di-cyano-thio-phene and 2-pyridyl-selenyl chloride was isolated as a salt that crystallizes in the triclinic space group P1. Notable features include strong chalcogen inter-actions (Se⋯Cl and Se⋯S), as revealed through Hirshfeld surface analysis, which also highlights significant contributions from N⋯H/H⋯N, C⋯H/H⋯C and H⋯H contacts in the crystal packing. Supra-molecular inter-actions were further analysed using density functional theory (DFT) and quantum theory of atoms in mol-ecules (QTAIM) at the ωB97XD/6-311++G** level of theory. ",
author = "Sapronov, {Alexander A.} and Dukhnovsky, {Evgeny A.} and Kubasov, {Alexey S.} and Novikov, {Alexander S.} and Grishina, {Maria M.} and Dobrokhotova, {Ekaterina V.} and Komarovskikh, {Milena R.} and Shikhaliyev, {Namiq Q.} and Mehmet Akkurt and Ajaya Bhattarai and Tskhovrebov, {Alexander G.}",
year = "2025",
month = mar,
day = "1",
doi = "10.1107/s205698902500115x",
language = "English",
volume = "81",
pages = "224--228",
journal = "Acta Crystallographica Section E: Crystallographic Communications",
issn = "2056-9890",
publisher = "International Union of Crystallography",
number = "3",
}
RIS
TY - JOUR
T1 - Synthesis, structural characterization, Hirshfeld surface analysis and QTAIM analysis of 3-(4-cyanothiophen-3-yl)-[1,2,4]selenadiazolo[4,5-a]pyridin-4-ium chloride
AU - Sapronov, Alexander A.
AU - Dukhnovsky, Evgeny A.
AU - Kubasov, Alexey S.
AU - Novikov, Alexander S.
AU - Grishina, Maria M.
AU - Dobrokhotova, Ekaterina V.
AU - Komarovskikh, Milena R.
AU - Shikhaliyev, Namiq Q.
AU - Akkurt, Mehmet
AU - Bhattarai, Ajaya
AU - Tskhovrebov, Alexander G.
PY - 2025/3/1
Y1 - 2025/3/1
N2 - The title compound, C
11H
6N
3SSe
+·Cl
-, produced by the reaction between 3,4-di-cyano-thio-phene and 2-pyridyl-selenyl chloride was isolated as a salt that crystallizes in the triclinic space group
P1. Notable features include strong chalcogen inter-actions (Se⋯Cl and Se⋯S), as revealed through Hirshfeld surface analysis, which also highlights significant contributions from N⋯H/H⋯N, C⋯H/H⋯C and H⋯H contacts in the crystal packing. Supra-molecular inter-actions were further analysed using density functional theory (DFT) and quantum theory of atoms in mol-ecules (QTAIM) at the ωB97XD/6-311++G** level of theory.
AB - The title compound, C
11H
6N
3SSe
+·Cl
-, produced by the reaction between 3,4-di-cyano-thio-phene and 2-pyridyl-selenyl chloride was isolated as a salt that crystallizes in the triclinic space group
P1. Notable features include strong chalcogen inter-actions (Se⋯Cl and Se⋯S), as revealed through Hirshfeld surface analysis, which also highlights significant contributions from N⋯H/H⋯N, C⋯H/H⋯C and H⋯H contacts in the crystal packing. Supra-molecular inter-actions were further analysed using density functional theory (DFT) and quantum theory of atoms in mol-ecules (QTAIM) at the ωB97XD/6-311++G** level of theory.
U2 - 10.1107/s205698902500115x
DO - 10.1107/s205698902500115x
M3 - Article
C2 - 40071043
VL - 81
SP - 224
EP - 228
JO - Acta Crystallographica Section E: Crystallographic Communications
JF - Acta Crystallographica Section E: Crystallographic Communications
SN - 2056-9890
IS - 3
ER -
