(Z)-1,1-Dicyano-2-(4-fluorophenyl)-3-(1-hexylpyridin-1-ium-4-yl) prop-2-en-1-ide

Wen Hui Hao; Cheng Wang; Gang Qian; Zhi Yuan Wang

doi:10.1107/S160053681105166X

(Z)-1,1-Dicyano-2-(4-fluorophenyl)-3-(1-hexylpyridin-1-ium-4-yl) prop-2-en-1-ide

Wen Hui Hao, Cheng Wang, Gang Qian, Zhi Yuan Wang

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

1 Scopus citations

Abstract

The title compound, C ₂₂H ₂₂FN ₃, exists as a zwitterion with the negative charge on the dicyanomethanide group and the positive charge on the pyridinium N atom. The molecule adopts a Z conformation about the central C=C bond. The dihedral angle between the pyridinium and benzene rings is 65.65(5)°. Weak C-H··· N hydrogen bonding is present in the crystal structure.

Original language	English (US)
Pages (from-to)	o82
Journal	Acta Crystallographica Section E: Structure Reports Online
Volume	68
Issue number	1
DOIs	https://doi.org/10.1107/S160053681105166X
State	Published - Jan 2012
Externally published	Yes

Keywords

Data-to-parameter ratio = 14.4
Mean σ(C-C) = 0.002 Å
R factor = 0.043
Single-crystal X-ray study
T = 295 K
wR factor = 0.080

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title = "(Z)-1,1-Dicyano-2-(4-fluorophenyl)-3-(1-hexylpyridin-1-ium-4-yl) prop-2-en-1-ide",

abstract = "The title compound, C 22H 22FN 3, exists as a zwitterion with the negative charge on the dicyanomethanide group and the positive charge on the pyridinium N atom. The molecule adopts a Z conformation about the central C=C bond. The dihedral angle between the pyridinium and benzene rings is 65.65(5)°. Weak C-H··· N hydrogen bonding is present in the crystal structure.",

keywords = "Data-to-parameter ratio = 14.4, Mean σ(C-C) = 0.002 {\AA}, R factor = 0.043, Single-crystal X-ray study, T = 295 K, wR factor = 0.080",

author = "Hao, {Wen Hui} and Cheng Wang and Gang Qian and Wang, {Zhi Yuan}",

year = "2012",

month = jan,

doi = "10.1107/S160053681105166X",

language = "English (US)",

volume = "68",

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publisher = "International Union of Crystallography",

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TY - JOUR

T1 - (Z)-1,1-Dicyano-2-(4-fluorophenyl)-3-(1-hexylpyridin-1-ium-4-yl) prop-2-en-1-ide

AU - Hao, Wen Hui

AU - Wang, Cheng

AU - Qian, Gang

AU - Wang, Zhi Yuan

PY - 2012/1

Y1 - 2012/1

N2 - The title compound, C 22H 22FN 3, exists as a zwitterion with the negative charge on the dicyanomethanide group and the positive charge on the pyridinium N atom. The molecule adopts a Z conformation about the central C=C bond. The dihedral angle between the pyridinium and benzene rings is 65.65(5)°. Weak C-H··· N hydrogen bonding is present in the crystal structure.

AB - The title compound, C 22H 22FN 3, exists as a zwitterion with the negative charge on the dicyanomethanide group and the positive charge on the pyridinium N atom. The molecule adopts a Z conformation about the central C=C bond. The dihedral angle between the pyridinium and benzene rings is 65.65(5)°. Weak C-H··· N hydrogen bonding is present in the crystal structure.

KW - Data-to-parameter ratio = 14.4

KW - Mean σ(C-C) = 0.002 Å

KW - R factor = 0.043

KW - Single-crystal X-ray study

KW - T = 295 K

KW - wR factor = 0.080

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U2 - 10.1107/S160053681105166X

DO - 10.1107/S160053681105166X

M3 - Article

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AN - SCOPUS:84855362155

SN - 1600-5368

VL - 68

SP - o82

JO - Acta Crystallographica Section E: Structure Reports Online

JF - Acta Crystallographica Section E: Structure Reports Online

IS - 1

ER -

(Z)-1,1-Dicyano-2-(4-fluorophenyl)-3-(1-hexylpyridin-1-ium-4-yl) prop-2-en-1-ide

Abstract

Keywords

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