Crystal structure of (1,4-diphenyl-4H -1,2,4-triazol-3-yl)phenyl-amine di-fluoro-phosphate, and a survey of the di-fluoro-phosphate anion (PO2 F2- )

Acta Crystallographica. Section E, Crystallographic Communications
Matthias Weil, Markus Fürst

Abstract

Nitron is the trivial name of (1,4-diphenyl-4H-1,2,4-triazol-3-yl)phenyl-amine (C20H16N4), a triazole derivative used as an analytical reagent for gravimetric analysis of the nitrate anion. The crystal structure of the di-fluoro-phosphate salt of Nitron, 3-anilino-1,4-diphenyl-1H-1,2,4-triazol-4-ium di-fluoro-phosphate, C20H17N4+·PO2F2-, is reported here. Within the protonated Nitron mol-ecule, the triazole ring, one of the phenyl rings and the NHPh moiety are virtually co-planar, with the third phenyl ring inclined to the least-squares plane of the other three rings by 56.07 (3)°. Inter-molecular N-H⋯O and C-H⋯O hydrogen bonds between cations and di-fluoro-phosphate anions lead to the formation of a three-dimensional network that is consolidated by additional π-π stacking inter-actions between the triazole ring and one of the phenyl rings. Database surveys on inorganic, metal-organic and organic structures comprising the tetra-hedral PO2F2 group reveal mean bond lengths of P-O = 1.459 (27) Å, P-F = 1.530 (21) Å, and angles of O-P-O = 121.2 (2.9)°, O-P-F = 108.7 (6)°, and F-P-F = 98.5 (2.6)°, using a dataset of 67 independent PO2F2- anions or PO2F2 entities.

References

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Jun 19, 2013·Dalton Transactions : an International Journal of Inorganic Chemistry·Adam C KeatesMark T Weller
Dec 30, 2014·Acta Crystallographica. Section A, Foundations and Advances·George M Sheldrick
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Jul 23, 2015·Dalton Transactions : an International Journal of Inorganic Chemistry·Przemysław J MalinowskiWojciech Grochala
Apr 7, 2016·Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials·Colin R GroomSuzanna C Ward
Dec 20, 2019·Dalton Transactions : an International Journal of Inorganic Chemistry·Jianhua JiangMinfeng Lü
Feb 13, 2020·Journal of Applied Crystallography·Clare F MacraePeter A Wood

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