[Zurück]

M. Tafili-Kryeziu, K. Mereiter, W. Linert, F. Werner:
"1-(2,2-Diphenylethyl)-1H-tetrazole";
Acta Crystallographica Section E: Structure Reports, E68 (2012), S. 2231 - 2241.

In continuation of the crystallographic characterization of 1H -tetrazol-1-yl compounds, intended as potential ligands for Fe(II) spin crossover complexes (Absmeier et al. , 2006; Grunert et al. , 2005; Werner et al. , 2009), the title compound was prepared. At 296 K the title compound crystallizes in the monoclinic space group P 21 /c (No. 14), with one molecule in the asymmetric unit (Fig. 1). Bond lenghts and bond angles in the molecule adopt typical values. The point group symmetry of the free molecule is Cs . Owing to intermolecular interactions this symmetry is lowered to C1 in the crystalline solid, which can be readily seen from the (+)-synclinal arrangement of the tetrazolyl ring and the phenyl ring C10... C15 [N1- C2-C3-C10 = 60.68 (12)Åã] and the out-of-plane (plane defined by N1, C2 and C3) twist of the tetrazolyl ring [N2- N1-C2-C3 = 63.98 (14)Åã]. In the crystal the main type of interaction are three sets of weak hydrogen bonds between the tetrazolyl rings (C1- H1...N3) and the tetrazolyl rings and the methylenic H atoms (C2-H2A...N4 and C2-H2B...N4). Through the coplanar interactions C1-H1...N3 and C2-H2B...N4 chains of tetrazolyl rings are formed parallel to the b -axis (Fig. 2), whereas C2-H2A...N4 connects these chains in a staircase-like manner (Fig. 3) resulting in the formation of layers parallel to the bc -plane with the phenyl rings pointing outwards. The layers are loosely held together by C-H...π interactions (Fig. 4).

X-ray diffraction

http://dx.doi.org/10.1107/S1600536812027675