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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...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2015
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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. |
format | Online Article Text |
id | pubmed-4645047 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2015 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
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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