The asymmetric unit of the title mol-ecular salt, C(19)H(15)N(4) (+)·I(-), contains four 2,3,5-triphenyl-2H-tetra-zol-3-ium cations and five iodide anions, with two of the latter lying on crystallographic inversion centres. In each cation, the tetra-zole ring is essentially planar (r.m.s. deviations = 0.004-0.007 Å). The dihedral angles between the tetra-zole ring and its three attached benzene rings in the four independent cations are: 12.9 (4), 67.0 (4), 48.1 (4); 20.8 (4), 51.1 (4), 62.3 (4); 11.4 (4), 52.3 (4), 47.3 (4) and 6.0 (4), 85.7 (4), 43.5 (4)°. A C-H⋯I hydrogen bond and C-H⋯π inter-actions are observed in the crystal.

Download full-text PDF

Source
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3435649PMC
http://dx.doi.org/10.1107/S1600536812033661DOI Listing

Publication Analysis

Top Keywords

tetra-zole ring
8
235-triphenyl-2h-tetra-zol-3-ium iodide
4
iodide asymmetric
4
asymmetric unit
4
unit title
4
title mol-ecular
4
mol-ecular salt
4
salt c19h15n4
4
c19h15n4 +·i-
4
+·i- 235-triphenyl-2h-tetra-zol-3-ium
4

Similar Publications

In the crystal of the title compound, CHFNS, the mol-ecules are non-planar, with dihedral angle formed by least-squares planes of tetra-zole and benzene rings of 59.94 (8) °. The crystal packing is formed by N-H⋯S hydrogen bonds, which link the mol-ecules into centrosymmetric dimers with an (8) ring motif, and by the offset face-to-face π-π stacking inter-actions between the benzene rings, which join the dimers into layers parallel to (100).

View Article and Find Full Text PDF
Article Synopsis
  • The compound CHFNS is synthesized from 2-(tri-fluoro-methyl)aniline through a multi-step reaction and features a non-centrosymmetric structure with one asymmetric unit.
  • The molecule consists of two aromatic rings that are twisted significantly due to steric hindrance from the tri-fluoro-methyl group.
  • The crystal arrangement is stabilized by weak C-H⋯N and C-H⋯F hydrogen bonds, along with π-π stacking interactions, and further analysis was conducted using Hirshfeld surface analysis and interaction energy calculations.
View Article and Find Full Text PDF

In energetic materials, the crystal density is an important parameter that affects the performance of the material. When making ionic energetic materials, the choice of counter-ion can have detrimental or beneficial effects on the packing, and therefore the density, of the resulting energetic crystal. Presented herein are a series of five ionic energetic crystals, all containing the dianion 5,5'-(3,3'-bi[1,2,4-oxa-diazole]-5,5'-di-yl)bis-(1-tetra-zol-1-olate), with the following cations: hydrazinium () (2NH·CNO), hydroxyl-ammonium () 2NHO·CNO [Pagoria (2017).

View Article and Find Full Text PDF

Crystal structure of methyl 2-[5-(2-hy-droxy-phen-yl)-2-tetra-zol-2-yl]acetate.

Acta Crystallogr E Crystallogr Commun

December 2017

Department of Chemistry, Chonnam National University, Gwangju, 61186, Republic of Korea.

The title compound, CHNO, was synthesized by the esterification of hy-droxy-phenyl tetra-zole. There is an intra-molecular O-H⋯N hydrogen bond present involving the hy-droxy group and the tetra-zole ring. The tetra-zole ring is inclined to the phenol ring by 2.

View Article and Find Full Text PDF

A monoclinic polymorph of 1,2-bis-[(1-methyl-1-tetra-zol-5-yl)sulfan-yl]ethane (BMTTE).

Acta Crystallogr E Crystallogr Commun

October 2017

Departamento de Química Inorgánica, Facultade de Química, Instituto de Investigación Sanitaria Galicia Sur - Universidade de Vigo, Campus Universitario, E-36310 Vigo, Galicia, Spain.

The synthesis and crystal structure of a monoclinic (2/) polymorph of the title compound, CHSN, are reported. The mol-ecule has pseudo-twofold rotational symmetry, with the tetra-zole rings being inclined to one another by 5.50 (6)°.

View Article and Find Full Text PDF

Want AI Summaries of new PubMed Abstracts delivered to your In-box?

Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!