Crystal structure of [5-n-butyl-10-(2,5-dimethoxyphenyl)-2,3,7,8,13,12,17,18-octaethylporphyrinato]nickel(II)

• Main Authors: Keith J. Flanagan, Ebrahim M. Mothi, Lisa Kötzner, Mathias O. Senge
• Format: Article
• Language: English
• Published: International Union of Crystallography 2015-11-01
• Series: Acta Crystallographica Section E: Crystallographic Communications
• Subjects: crystal structure; 2,3,7,8,12,13,17,18-octaethylporphyrin; 5,10-disubstituted porphyrins; NiII porphyrin; normal structural decomposition (NSD) method; nickel(II) complexes
• Online Access: http://scripts.iucr.org/cgi-bin/paper?S2056989015020058
• ISSN: 2056-9890

The asymmetric unit of the title nickel(II) porphyrin, [Ni(C48H60N4O2)], contains one independent molecule. The average Ni—N bond length is 1.917 (13) Å. The molecules 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 (B1u) conformation with small contributions from saddle (B2u) and wave (y) [Eg(y)], as determined using normal structural decomposition. Disorder in the 2,5-dimethoxyphenyl 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.