Crystal structure of [5-n-butyl-10-(2,5-di-meth-oxy-phen-yl)-2,3,7,8,13,12,17,18-octa-ethyl-porphyrin-ato]nickel(II)

Keith J Flanagan; Ebrahim M Mothi; Lisa Kötzner; Mathias O Senge

doi:10.1107/S2056989015020058

Crystal structure of [5-n-butyl-10-(2,5-di-meth-oxy-phen-yl)-2,3,7,8,13,12,17,18-octa-ethyl-porphyrin-ato]nickel(II)

Acta Crystallogr E Crystallogr Commun. 2015 Oct 31;71(Pt 11):1397-400. doi: 10.1107/S2056989015020058. eCollection 2015 Nov 1.

Authors

Keith J Flanagan¹, Ebrahim M Mothi², Lisa Kötzner¹, Mathias O Senge¹

Affiliations

¹ School of Chemistry, SFI Tetrapyrrole Laboratory, Trinity Biomedical Sciences Institute, 152-160 Pearse Street, Trinity College Dublin, The University of Dublin, Dublin 2, Ireland.
² Center for Scientific and Applied Research, PNS College of Engineering and Technology, Melathediyoor, Tirunelveli 627 152, India.

Abstract

The asymmetric unit of the title nickel(II) porphyrin, [Ni(C48H60N4O2)], contains one independent mol-ecule. The average Ni-N bond length is 1.917 (13) Å. The mol-ecules are arranged in a closely spaced lattice structure in which neighbouring porphyrins are oriented in inversion-related dimers. The nickel(II) porphyrin is characterized by a significant degree of a ruffled (B 1u ) conformation with small contributions from saddle (B 2u ) and wave (y) [Eg (y)], as determined using normal structural decomposition. Disorder in the 2,5-di--meth-oxy-phenyl substituent was modelled over two positions with a 60% occupancy for the major moiety. One of the ethyl groups is also disordered over two positions and was modelled with the major moiety being present in 51.3% occupancy.

Keywords: 2,3,7,8,12,13,17,18-octaethylporphyrin; 5,10-disubstituted porphyrins; NiII porphyrin; crystal structure; nickel(II) complexes; normal structural decomposition (NSD) method.