1,4-Diazabicyclo[2.2.2]octane-1,4-diium bis(3-chlorobenzoate)

Zi Shuo Yao; Osamu Sato

doi:10.1107/S1600536814000610

1,4-Diazabicyclo[2.2.2]octane-1,4-diium bis(3-chlorobenzoate)

Zi Shuo Yao
, Osamu Sato^*

^*Corresponding author for this work

Kyushu University

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

3 Citations (Scopus)

Abstract

In the title salt C6H14N2²⁺-2C7H4ClO2^-, two 3-chlorobenzoate (3CBA) anions are bridged by one diprotonated 1,4-diazabicyclo[2.2.2]octane-1,4-diium (H2DABCO²⁺) dication through N - HO hydrogen bonds. In this way, a trimeric unit is generated, in which the mean planes of the two 3CBA anions are twisted with respect to each other by a dihedral angle of 59.87(9)°. The trimeric units are linked into a three-dimensional network via weak C - HO interactions.

Original language	English
Pages (from-to)	o154
Journal	Acta Crystallographica Section E: Structure Reports Online
Volume	70
Issue number	2
DOIs	https://doi.org/10.1107/S1600536814000610
Publication status	Published - Feb 2014
Externally published	Yes

Keywords

R factor = 0.037
T = 123 K
data-to-parameter ratio = 14.5
mean σ(C-C) = 0.003 Å
single-crystal X-ray study
wR factor = 0.097

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@article{594dbebc283c48caadea28133ffba65a,

title = "1,4-Diazabicyclo[2.2.2]octane-1,4-diium bis(3-chlorobenzoate)",

abstract = "In the title salt C6H14N22+-2C7H4ClO2-, two 3-chlorobenzoate (3CBA) anions are bridged by one diprotonated 1,4-diazabicyclo[2.2.2]octane-1,4-diium (H2DABCO2+) dication through N - HO hydrogen bonds. In this way, a trimeric unit is generated, in which the mean planes of the two 3CBA anions are twisted with respect to each other by a dihedral angle of 59.87(9)°. The trimeric units are linked into a three-dimensional network via weak C - HO interactions.",

keywords = "R factor = 0.037, T = 123 K, data-to-parameter ratio = 14.5, mean σ(C-C) = 0.003 {\AA}, single-crystal X-ray study, wR factor = 0.097",

author = "Yao, \{Zi Shuo\} and Osamu Sato",

year = "2014",

month = feb,

doi = "10.1107/S1600536814000610",

language = "English",

volume = "70",

pages = "o154",

journal = "Acta Crystallographica Section E: Structure Reports Online",

issn = "1600-5368",

publisher = "International Union of Crystallography",

number = "2",

}

TY - JOUR

T1 - 1,4-Diazabicyclo[2.2.2]octane-1,4-diium bis(3-chlorobenzoate)

AU - Yao, Zi Shuo

AU - Sato, Osamu

PY - 2014/2

Y1 - 2014/2

N2 - In the title salt C6H14N22+-2C7H4ClO2-, two 3-chlorobenzoate (3CBA) anions are bridged by one diprotonated 1,4-diazabicyclo[2.2.2]octane-1,4-diium (H2DABCO2+) dication through N - HO hydrogen bonds. In this way, a trimeric unit is generated, in which the mean planes of the two 3CBA anions are twisted with respect to each other by a dihedral angle of 59.87(9)°. The trimeric units are linked into a three-dimensional network via weak C - HO interactions.

AB - In the title salt C6H14N22+-2C7H4ClO2-, two 3-chlorobenzoate (3CBA) anions are bridged by one diprotonated 1,4-diazabicyclo[2.2.2]octane-1,4-diium (H2DABCO2+) dication through N - HO hydrogen bonds. In this way, a trimeric unit is generated, in which the mean planes of the two 3CBA anions are twisted with respect to each other by a dihedral angle of 59.87(9)°. The trimeric units are linked into a three-dimensional network via weak C - HO interactions.

KW - R factor = 0.037

KW - T = 123 K

KW - data-to-parameter ratio = 14.5

KW - mean σ(C-C) = 0.003 Å

KW - single-crystal X-ray study

KW - wR factor = 0.097

UR - https://www.scopus.com/pages/publications/84893638301

U2 - 10.1107/S1600536814000610

DO - 10.1107/S1600536814000610

M3 - Article

AN - SCOPUS:84893638301

SN - 1600-5368

VL - 70

SP - o154

JO - Acta Crystallographica Section E: Structure Reports Online

JF - Acta Crystallographica Section E: Structure Reports Online

IS - 2

ER -

1,4-Diazabicyclo[2.2.2]octane-1,4-diium bis(3-chlorobenzoate)

Abstract

Keywords

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