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

The asymmetric unit of the title nickel(II) porphyrin, [Ni(C(48)H(60)N(4)O(2))], 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 dime...

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Autores principales: Flanagan, Keith J., Mothi, Ebrahim M., Kötzner, Lisa, Senge, Mathias O.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2015
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4645047/
https://www.ncbi.nlm.nih.gov/pubmed/26594519
http://dx.doi.org/10.1107/S2056989015020058
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author Flanagan, Keith J.
Mothi, Ebrahim M.
Kötzner, Lisa
Senge, Mathias O.
author_facet Flanagan, Keith J.
Mothi, Ebrahim M.
Kötzner, Lisa
Senge, Mathias O.
author_sort Flanagan, Keith J.
collection PubMed
description The asymmetric unit of the title nickel(II) porphyrin, [Ni(C(48)H(60)N(4)O(2))], 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 (B (1u)) conformation with small contributions from saddle (B (2u)) and wave (y) [E(g)(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.
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spelling pubmed-46450472015-11-20 Crystal structure of [5-n-butyl-10-(2,5-di­meth­oxy­phen­yl)-2,3,7,8,13,12,17,18-octa­ethyl­porphyrin­ato]nickel(II) Flanagan, Keith J. Mothi, Ebrahim M. Kötzner, Lisa Senge, Mathias O. Acta Crystallogr E Crystallogr Commun Research Communications The asymmetric unit of the title nickel(II) porphyrin, [Ni(C(48)H(60)N(4)O(2))], 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 (B (1u)) conformation with small contributions from saddle (B (2u)) and wave (y) [E(g)(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. International Union of Crystallography 2015-10-31 /pmc/articles/PMC4645047/ /pubmed/26594519 http://dx.doi.org/10.1107/S2056989015020058 Text en © Flanagan et al. 2015 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.
spellingShingle Research Communications
Flanagan, Keith J.
Mothi, Ebrahim M.
Kötzner, Lisa
Senge, Mathias O.
Crystal structure of [5-n-butyl-10-(2,5-di­meth­oxy­phen­yl)-2,3,7,8,13,12,17,18-octa­ethyl­porphyrin­ato]nickel(II)
title Crystal structure of [5-n-butyl-10-(2,5-di­meth­oxy­phen­yl)-2,3,7,8,13,12,17,18-octa­ethyl­porphyrin­ato]nickel(II)
title_full Crystal structure of [5-n-butyl-10-(2,5-di­meth­oxy­phen­yl)-2,3,7,8,13,12,17,18-octa­ethyl­porphyrin­ato]nickel(II)
title_fullStr Crystal structure of [5-n-butyl-10-(2,5-di­meth­oxy­phen­yl)-2,3,7,8,13,12,17,18-octa­ethyl­porphyrin­ato]nickel(II)
title_full_unstemmed Crystal structure of [5-n-butyl-10-(2,5-di­meth­oxy­phen­yl)-2,3,7,8,13,12,17,18-octa­ethyl­porphyrin­ato]nickel(II)
title_short Crystal structure of [5-n-butyl-10-(2,5-di­meth­oxy­phen­yl)-2,3,7,8,13,12,17,18-octa­ethyl­porphyrin­ato]nickel(II)
title_sort crystal structure of [5-n-butyl-10-(2,5-di­meth­oxy­phen­yl)-2,3,7,8,13,12,17,18-octa­ethyl­porphyrin­ato]nickel(ii)
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4645047/
https://www.ncbi.nlm.nih.gov/pubmed/26594519
http://dx.doi.org/10.1107/S2056989015020058
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