Limits...
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).

Flanagan KJ, Mothi EM, Kötzner L, Senge MO - Acta Crystallogr E Crystallogr Commun (2015)

Bottom Line: 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.

View Article: PubMed Central - HTML - PubMed

Affiliation: School of Chemistry, SFI Tetrapyrrole Laboratory, Trinity Biomedical Sciences Institute, 152-160 Pearse Street, Trinity College Dublin, The University of Dublin, Dublin 2, Ireland.

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.

No MeSH data available.


The mol­ecular structure of the title compound (only the major parts of the disordered substituents are shown). Displacement ellipsoids are drawn at the 50% probability level.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
getmorefigures.php?uid=PMC4645047&req=5

fig1: The mol­ecular structure of the title compound (only the major parts of the disordered substituents are shown). Displacement ellipsoids are drawn at the 50% probability level.

Mentions: The title compound contains one mol­ecule in the asymmetric unit. The β-ethyl groups are either orientated above or below the plane. Ethyl groups on pyrrole rings next to a substituted meso-position alternate, whereas ethyl residues neighbouring an unsubstituted meso-position are orientated in the same direction (Fig. 1 ▸).


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).

Flanagan KJ, Mothi EM, Kötzner L, Senge MO - Acta Crystallogr E Crystallogr Commun (2015)

The mol­ecular structure of the title compound (only the major parts of the disordered substituents are shown). Displacement ellipsoids are drawn at the 50% probability level.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4645047&req=5

fig1: The mol­ecular structure of the title compound (only the major parts of the disordered substituents are shown). Displacement ellipsoids are drawn at the 50% probability level.
Mentions: The title compound contains one mol­ecule in the asymmetric unit. The β-ethyl groups are either orientated above or below the plane. Ethyl groups on pyrrole rings next to a substituted meso-position alternate, whereas ethyl residues neighbouring an unsubstituted meso-position are orientated in the same direction (Fig. 1 ▸).

Bottom Line: 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.

View Article: PubMed Central - HTML - PubMed

Affiliation: School of Chemistry, SFI Tetrapyrrole Laboratory, Trinity Biomedical Sciences Institute, 152-160 Pearse Street, Trinity College Dublin, The University of Dublin, Dublin 2, Ireland.

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.

No MeSH data available.