2,4,5-Tris(pyridin-4-yl)-1H-imidazole monohydrate

Wang, S.-T.; Che, G.-B.; Liu, C.-B.; Wang, X.; Liu, L.

doi:10.1107/S1600536811053013

Volume 68
Part 1
Page o130
January 2012

Received 4 November 2011
Accepted 9 December 2011
Online 14 December 2011

Key indicators
Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.004 Å
R = 0.058
wR = 0.125
Data-to-parameter ratio = 13.2
Details

2,4,5-Tris(pyridin-4-yl)-1H-imidazole monohydrate

Shen-Tang Wang,^a Guang-Bo Che,^a Chun-Bo Liu,^a ^* Xing Wang ^a and Ling Liu ^a

^aSchool of Chemistry and Chemical Engineering, Jiangsu University, Zhenjiang 212013, People's Republic of China
Correspondence e-mail: guangbocheujs@yahoo.com.cn

In the crystal structure of the title compound, C₁₈H₁₃N₅·H₂O, adjacent molecules are linked by O-HN and N-HO hydrogen bonds, generating a chain propagating along [001].

Related literature

For the use of 2,4,5-tri(4-pyridyl)imidazole in the construction of metal-organic coordination polymers, see: Wang et al. (2009); Liang et al. (2009). For related structures, see: Jiang & Hou (2011); Li (2011); Li & Xia (2011). For the preparation, see: Proskurnina et al. (2002).

Experimental

Crystal data

C₁₈H₁₃N₅·H₂O
M_r = 317.35
Triclinic, $[P \overline 1]$
a = 8.1510 (16) Å
b = 9.5210 (19) Å
c = 11.506 (2) Å
= 103.80 (3)°
= 105.64 (3)°
= 101.03 (3)°
V = 803.3 (4) Å³
Z = 2
Mo K radiation
= 0.09 mm^-1
T = 293 K
0.35 × 0.25 × 0.2 mm

Data collection

Bruker SMART diffractometer
Absorption correction: multi-scan (SADABS; Bruker, 2002) T_min = 0.970, T_max = 1.000
7510 measured reflections
2912 independent reflections
1792 reflections with I > 2(I)
R_int = 0.040

Refinement

R[F² > 2(F²)] = 0.058
wR(F²) = 0.125
S = 1.02
2876 reflections
218 parameters
H-atom parameters constrained
_max = 0.19 e Å^-3
_min = -0.17 e Å^-3

Table 1
Hydrogen-bond geometry (Å, °)

D-HA	D-H	HA	DA	D-HA
O1-H1AN5ⁱ	0.85	1.99	2.843 (3)	177
N1-H1O1	0.89	1.85	2.741 (3)	176
O1-H1BN4ⁱⁱ	0.85	1.94	2.787 (3)	172
Symmetry codes: (i) -x+1, -y+2, -z+1; (ii) x, y, z+1.

Data collection: SMART (Bruker, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1998); software used to prepare material for publication: SHELXTL.

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: ZJ2036 ).

Acknowledgements

The authors thank Jiangsu University for supporting this work.

References

Brandenburg, K. (1998). DIAMOND. Crystal Impact GbR, Bonn, Germany.
Bruker (2002). SADABS, SAINT and SMART. Bruker AXS Inc., Madison, Wisconsin, USA.
Jiang, Y.-K. & Hou, G.-G. (2011). Acta Cryst. E67, o3073.
Li, H.-D. (2011). Acta Cryst. E67, o3156.
Li, C.-R. & Xia, Z.-Q. (2011). Acta Cryst. E67, o2481.
Liang, X.-Q., Zhou, X.-H., Chen, C., Xiao, H.-P., Li, Y.-Z., Zuo, J.-L. & You, X.-Z. (2009). Cryst. Growth Des. 9, 1041-1053.
Proskurnina, M. V., Lozinskaya, N. A., Tkachenko, S. E. & Zefirov, N. S. (2002). Russ. J. Org. Chem. 38, 1149-1153.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
Wang, L., Gu, W., Deng, J.-X., Liu, M.-L., Xu, N. & Liu, X. (2009). Z. Anorg. Allg. Chem, 635, 1124-1128.

organic compounds

2,4,5-Tris(pyridin-4-yl)-1H-imidazole monohydrate

Related literature

Experimental

Crystal data

Data collection

Refinement

Acknowledgements

References