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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 [sigma](C-C) = 0.004 Å
R = 0.058
wR = 0.125
Data-to-parameter ratio = 13.2
Details
Open access

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

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-H...N and N-H...O 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[Wang, L., Gu, W., Deng, J.-X., Liu, M.-L., Xu, N. & Liu, X. (2009). Z. Anorg. Allg. Chem, 635, 1124-1128.]); Liang et al. (2009[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.]). For related structures, see: Jiang & Hou (2011[Jiang, Y.-K. & Hou, G.-G. (2011). Acta Cryst. E67, o3073.]); Li (2011[Li, H.-D. (2011). Acta Cryst. E67, o3156.]); Li & Xia (2011[Li, C.-R. & Xia, Z.-Q. (2011). Acta Cryst. E67, o2481.]). For the preparation, see: Proskurnina et al. (2002[Proskurnina, M. V., Lozinskaya, N. A., Tkachenko, S. E. & Zefirov, N. S. (2002). Russ. J. Org. Chem. 38, 1149-1153.]).

[Scheme 1]

Experimental

Crystal data
  • C18H13N5·H2O

  • Mr = 317.35

  • Triclinic, [P \overline 1]

  • a = 8.1510 (16) Å

  • b = 9.5210 (19) Å

  • c = 11.506 (2) Å

  • [alpha] = 103.80 (3)°

  • [beta] = 105.64 (3)°

  • [gamma] = 101.03 (3)°

  • V = 803.3 (4) Å3

  • Z = 2

  • Mo K[alpha] radiation

  • [mu] = 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[Bruker (2002). SADABS, SAINT and SMART. Bruker AXS Inc., Madison, Wisconsin, USA.]) Tmin = 0.970, Tmax = 1.000

  • 7510 measured reflections

  • 2912 independent reflections

  • 1792 reflections with I > 2[sigma](I)

  • Rint = 0.040

Refinement
  • R[F2 > 2[sigma](F2)] = 0.058

  • wR(F2) = 0.125

  • S = 1.02

  • 2876 reflections

  • 218 parameters

  • H-atom parameters constrained

  • [Delta][rho]max = 0.19 e Å-3

  • [Delta][rho]min = -0.17 e Å-3

Table 1
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
O1-H1A...N5i 0.85 1.99 2.843 (3) 177
N1-H1...O1 0.89 1.85 2.741 (3) 176
O1-H1B...N4ii 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[Bruker (2002). SADABS, SAINT and SMART. Bruker AXS Inc., Madison, Wisconsin, USA.]); cell refinement: SAINT (Bruker, 2002[Bruker (2002). SADABS, SAINT and SMART. Bruker AXS Inc., Madison, Wisconsin, USA.]); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); molecular graphics: SHELXTL (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]) and DIAMOND (Brandenburg, 1998[Brandenburg, K. (1998). DIAMOND. Crystal Impact GbR, Bonn, Germany.]); 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.  [CSD] [CrossRef] [details]
Li, H.-D. (2011). Acta Cryst. E67, o3156.  [CrossRef] [details]
Li, C.-R. & Xia, Z.-Q. (2011). Acta Cryst. E67, o2481.  [CSD] [CrossRef] [details]
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.  [CSD] [CrossRef] [ChemPort]
Proskurnina, M. V., Lozinskaya, N. A., Tkachenko, S. E. & Zefirov, N. S. (2002). Russ. J. Org. Chem. 38, 1149-1153.  [ISI] [CrossRef] [ChemPort]
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]
Wang, L., Gu, W., Deng, J.-X., Liu, M.-L., Xu, N. & Liu, X. (2009). Z. Anorg. Allg. Chem, 635, 1124-1128.  [CSD] [CrossRef]


Acta Cryst (2012). E68, o130  [ doi:10.1107/S1600536811053013 ]

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