1-Methyl-5-nitroimidazolium chloride

Sophia Bellia; Grace Anderson; Matthias Zeller; Arsalan Mirjafari; Patrick C. Hillesheim

doi:10.1107/S2414314622008781

1-Methyl-5-nitroimidazolium chloride

Sophia Bellia
, Grace Anderson
, Matthias Zeller
, Arsalan Mirjafari
, Patrick C. Hillesheim

Chemistry

SUNY Oswego

Research output: Contribution to journal › Article › peer-review

1 Scopus citations

Abstract

The title salt, C₄H₆N₃O₂⁺•Cl^-, exhibits multiple hydrogen-bonding interactions involving the nitroimidazolium cation and the chloride anion. Strong hydrogen bonds between the amine hydrogen atom and the chloride anion link the ionic moieties. Of note, with respect to H• • •Cl interactions, the central aromatic hydrogen atom displays a shorter interaction than the other aromatic hydrogen atom. Finally, interactions are observed between the nitro moiety and methyl H atoms. While no π-π stacking is observed, anion-π interactions are present. The crystal was refined as a two-component twin.

Original language	English
Article number	x220878
Journal	IUCrData
Volume	7
Issue number	9
DOIs	https://doi.org/10.1107/S2414314622008781
State	Published - Sep 2022

Keywords

crystal structure
hydrogen bonding
imidazolium
πhole

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10.1107/S2414314622008781

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title = "1-Methyl-5-nitroimidazolium chloride",

abstract = "The title salt, C4H6N3O2+•Cl-, exhibits multiple hydrogen-bonding interactions involving the nitroimidazolium cation and the chloride anion. Strong hydrogen bonds between the amine hydrogen atom and the chloride anion link the ionic moieties. Of note, with respect to H• • •Cl interactions, the central aromatic hydrogen atom displays a shorter interaction than the other aromatic hydrogen atom. Finally, interactions are observed between the nitro moiety and methyl H atoms. While no π-π stacking is observed, anion-π interactions are present. The crystal was refined as a two-component twin.",

keywords = "crystal structure, hydrogen bonding, imidazolium, πhole",

author = "Sophia Bellia and Grace Anderson and Matthias Zeller and Arsalan Mirjafari and Hillesheim, \{Patrick C.\}",

year = "2022",

month = sep,

doi = "10.1107/S2414314622008781",

language = "English",

volume = "7",

journal = "IUCrData",

issn = "2414-3146",

publisher = "International Union of Crystallography",

number = "9",

}

TY - JOUR

T1 - 1-Methyl-5-nitroimidazolium chloride

AU - Bellia, Sophia

AU - Anderson, Grace

AU - Zeller, Matthias

AU - Mirjafari, Arsalan

AU - Hillesheim, Patrick C.

PY - 2022/9

Y1 - 2022/9

N2 - The title salt, C4H6N3O2+•Cl-, exhibits multiple hydrogen-bonding interactions involving the nitroimidazolium cation and the chloride anion. Strong hydrogen bonds between the amine hydrogen atom and the chloride anion link the ionic moieties. Of note, with respect to H• • •Cl interactions, the central aromatic hydrogen atom displays a shorter interaction than the other aromatic hydrogen atom. Finally, interactions are observed between the nitro moiety and methyl H atoms. While no π-π stacking is observed, anion-π interactions are present. The crystal was refined as a two-component twin.

AB - The title salt, C4H6N3O2+•Cl-, exhibits multiple hydrogen-bonding interactions involving the nitroimidazolium cation and the chloride anion. Strong hydrogen bonds between the amine hydrogen atom and the chloride anion link the ionic moieties. Of note, with respect to H• • •Cl interactions, the central aromatic hydrogen atom displays a shorter interaction than the other aromatic hydrogen atom. Finally, interactions are observed between the nitro moiety and methyl H atoms. While no π-π stacking is observed, anion-π interactions are present. The crystal was refined as a two-component twin.

KW - crystal structure

KW - hydrogen bonding

KW - imidazolium

KW - πhole

UR - https://www.scopus.com/pages/publications/85185596406

U2 - 10.1107/S2414314622008781

DO - 10.1107/S2414314622008781

M3 - Article

SN - 2414-3146

VL - 7

JO - IUCrData

JF - IUCrData

IS - 9

M1 - x220878

ER -

1-Methyl-5-nitroimidazolium chloride

Abstract

Keywords

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