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[meso-5,10,15,20-Tetrakis(3-methylthiophen-2-yl)porphyrinato-κ(4) N,N′,N′′,N′′′]nickel(II) benzene hemisolvate
In the title compound, [Ni(C(40)H(28)N(4)S(4))]·0.5C(6)H(6), the Ni(II) atom is in a square-planar geometry defined by four pyrrole N atoms. There is considerable buckling in the porphyrin ring with the dihedral angles between the N(4) donor set and the pyrrole rings being in the range 16.24 (5)–22....
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2013
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3884990/ https://www.ncbi.nlm.nih.gov/pubmed/24454165 http://dx.doi.org/10.1107/S1600536813030468 |
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author | Prasath, R. Bhavana, P. Gupta, Sushil K. Butcher, Ray J. |
author_facet | Prasath, R. Bhavana, P. Gupta, Sushil K. Butcher, Ray J. |
author_sort | Prasath, R. |
collection | PubMed |
description | In the title compound, [Ni(C(40)H(28)N(4)S(4))]·0.5C(6)H(6), the Ni(II) atom is in a square-planar geometry defined by four pyrrole N atoms. There is considerable buckling in the porphyrin ring with the dihedral angles between the N(4) donor set and the pyrrole rings being in the range 16.24 (5)–22.47 (5)°. Each of the six-membered chelate rings is twisted about an Ni—N bond and the dihedral angles between diagonally opposite chelate rings are 21.36 (4) and 23.87 (4)°; each pair of rings is oriented in opposite directions. The methylthienyl rings are twisted out of the plane of the central N(4) core with dihedral angles in the range 75.98 (2)–88.70 (5)°. All four methylthienyl groups are disordered over two sets of sites, as is commonly found with such groups, with occupancies of 0.553 (8):0.447 (8), 0.579 (7):0.421 (7), 0.796 (6):0.204 (6) and 0.956 (7):0.044 (7). The benzene solvent molecule was found to be present in half-occupancy. |
format | Online Article Text |
id | pubmed-3884990 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2013 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-38849902014-01-17 [meso-5,10,15,20-Tetrakis(3-methylthiophen-2-yl)porphyrinato-κ(4) N,N′,N′′,N′′′]nickel(II) benzene hemisolvate Prasath, R. Bhavana, P. Gupta, Sushil K. Butcher, Ray J. Acta Crystallogr Sect E Struct Rep Online Metal-Organic Papers In the title compound, [Ni(C(40)H(28)N(4)S(4))]·0.5C(6)H(6), the Ni(II) atom is in a square-planar geometry defined by four pyrrole N atoms. There is considerable buckling in the porphyrin ring with the dihedral angles between the N(4) donor set and the pyrrole rings being in the range 16.24 (5)–22.47 (5)°. Each of the six-membered chelate rings is twisted about an Ni—N bond and the dihedral angles between diagonally opposite chelate rings are 21.36 (4) and 23.87 (4)°; each pair of rings is oriented in opposite directions. The methylthienyl rings are twisted out of the plane of the central N(4) core with dihedral angles in the range 75.98 (2)–88.70 (5)°. All four methylthienyl groups are disordered over two sets of sites, as is commonly found with such groups, with occupancies of 0.553 (8):0.447 (8), 0.579 (7):0.421 (7), 0.796 (6):0.204 (6) and 0.956 (7):0.044 (7). The benzene solvent molecule was found to be present in half-occupancy. International Union of Crystallography 2013-11-13 /pmc/articles/PMC3884990/ /pubmed/24454165 http://dx.doi.org/10.1107/S1600536813030468 Text en © Prasath et al. 2013 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 | Metal-Organic Papers Prasath, R. Bhavana, P. Gupta, Sushil K. Butcher, Ray J. [meso-5,10,15,20-Tetrakis(3-methylthiophen-2-yl)porphyrinato-κ(4) N,N′,N′′,N′′′]nickel(II) benzene hemisolvate |
title | [meso-5,10,15,20-Tetrakis(3-methylthiophen-2-yl)porphyrinato-κ(4)
N,N′,N′′,N′′′]nickel(II) benzene hemisolvate |
title_full | [meso-5,10,15,20-Tetrakis(3-methylthiophen-2-yl)porphyrinato-κ(4)
N,N′,N′′,N′′′]nickel(II) benzene hemisolvate |
title_fullStr | [meso-5,10,15,20-Tetrakis(3-methylthiophen-2-yl)porphyrinato-κ(4)
N,N′,N′′,N′′′]nickel(II) benzene hemisolvate |
title_full_unstemmed | [meso-5,10,15,20-Tetrakis(3-methylthiophen-2-yl)porphyrinato-κ(4)
N,N′,N′′,N′′′]nickel(II) benzene hemisolvate |
title_short | [meso-5,10,15,20-Tetrakis(3-methylthiophen-2-yl)porphyrinato-κ(4)
N,N′,N′′,N′′′]nickel(II) benzene hemisolvate |
title_sort | [meso-5,10,15,20-tetrakis(3-methylthiophen-2-yl)porphyrinato-κ(4)
n,n′,n′′,n′′′]nickel(ii) benzene hemisolvate |
topic | Metal-Organic Papers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3884990/ https://www.ncbi.nlm.nih.gov/pubmed/24454165 http://dx.doi.org/10.1107/S1600536813030468 |
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