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(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 ni...
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International Union of Crystallography
2015-11-01
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| Series: | Acta Crystallographica Section E: Crystallographic Communications |
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| Online Access: | http://scripts.iucr.org/cgi-bin/paper?S2056989015020058 |
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doaj-88157749a15a4742be1374ceaeffd74c2020-11-24T23:41:36ZengInternational Union of CrystallographyActa Crystallographica Section E: Crystallographic Communications2056-98902015-11-0171111397140010.1107/S2056989015020058wm5222Crystal structure of [5-n-butyl-10-(2,5-dimethoxyphenyl)-2,3,7,8,13,12,17,18-octaethylporphyrinato]nickel(II)Keith J. Flanagan0Ebrahim M. Mothi1Lisa Kötzner2Mathias O. Senge3School of Chemistry, SFI Tetrapyrrole Laboratory, Trinity Biomedical Sciences Institute, 152-160 Pearse Street, Trinity College Dublin, The University of Dublin, Dublin 2, IrelandCenter for Scientific and Applied Research, PNS College of Engineering and Technology, Melathediyoor, Tirunelveli 627 152, IndiaSchool of Chemistry, SFI Tetrapyrrole Laboratory, Trinity Biomedical Sciences Institute, 152-160 Pearse Street, Trinity College Dublin, The University of Dublin, Dublin 2, IrelandSchool of Chemistry, SFI Tetrapyrrole Laboratory, Trinity Biomedical Sciences Institute, 152-160 Pearse Street, Trinity College Dublin, The University of Dublin, Dublin 2, IrelandThe 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.http://scripts.iucr.org/cgi-bin/paper?S2056989015020058crystal structure2,3,7,8,12,13,17,18-octaethylporphyrin5,10-disubstituted porphyrinsNiII porphyrinnormal structural decomposition (NSD) methodnickel(II) complexes |
| collection |
DOAJ |
| language |
English |
| format |
Article |
| sources |
DOAJ |
| author |
Keith J. Flanagan Ebrahim M. Mothi Lisa Kötzner Mathias O. Senge |
| spellingShingle |
Keith J. Flanagan Ebrahim M. Mothi Lisa Kötzner Mathias O. Senge Crystal structure of [5-n-butyl-10-(2,5-dimethoxyphenyl)-2,3,7,8,13,12,17,18-octaethylporphyrinato]nickel(II) Acta Crystallographica Section E: Crystallographic Communications 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 |
| author_facet |
Keith J. Flanagan Ebrahim M. Mothi Lisa Kötzner Mathias O. Senge |
| author_sort |
Keith J. Flanagan |
| title |
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_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_sort |
crystal structure of [5-n-butyl-10-(2,5-dimethoxyphenyl)-2,3,7,8,13,12,17,18-octaethylporphyrinato]nickel(ii) |
| publisher |
International Union of Crystallography |
| series |
Acta Crystallographica Section E: Crystallographic Communications |
| issn |
2056-9890 |
| publishDate |
2015-11-01 |
| description |
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. |
| topic |
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 |
| url |
http://scripts.iucr.org/cgi-bin/paper?S2056989015020058 |
| work_keys_str_mv |
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