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Ferrocene-1-carbaldehyde 4-ethylthiosemicarbazone
The asymmetric unit of title compound, [Fe(C(5)H(5))(C(9)H(12)N(3)S)], contains two crystallographically independent molecules, A and B. The two cyclopentadienyl (Cp) rings are parallel to each other in both molecules, forming dihedral angles of 2.3 (3) and 1.0 (3)°, respectively, and adopt an e...
Autores principales: | , , , |
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Formato: | Texto |
Lenguaje: | English |
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International Union of Crystallography
2010
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2979492/ https://www.ncbi.nlm.nih.gov/pubmed/21579333 http://dx.doi.org/10.1107/S1600536810018209 |
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author | Vikneswaran, M. R. Teoh, Siang Guan Yeap, Chin Sing Fun, Hoong-Kun |
author_facet | Vikneswaran, M. R. Teoh, Siang Guan Yeap, Chin Sing Fun, Hoong-Kun |
author_sort | Vikneswaran, M. R. |
collection | PubMed |
description | The asymmetric unit of title compound, [Fe(C(5)H(5))(C(9)H(12)N(3)S)], contains two crystallographically independent molecules, A and B. The two cyclopentadienyl (Cp) rings are parallel to each other in both molecules, forming dihedral angles of 2.3 (3) and 1.0 (3)°, respectively, and adopt an eclipsed conformation. The mean plane of the semicarbazone group is twisted slightly away from the attached Cp ring in both molecules, the dihedral angles between the mean plane and the Cp ring being 15.3 (2) and 10.8 (2)°. The ethyl group in molecule A is coplanar with the mean plane of the semicarbazone group [C—N—C—C torsion angle = −175.2 (4)°], whereas it is nearly perpendicular in molecule B [C—N—C—C torsion angle = 84.8 (6)°]. In the crystal structure, intermolecular N—H⋯S hydrogen bonds link the molecules into dimers. These dimers are further linked into chains via intermolecular C—H⋯S hydrogen bonds. The crystal studied was a non-merohedral twin with a refined ratio of the twin components of 0.265 (2):0.735 (2). |
format | Text |
id | pubmed-2979492 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2010 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-29794922010-12-30 Ferrocene-1-carbaldehyde 4-ethylthiosemicarbazone Vikneswaran, M. R. Teoh, Siang Guan Yeap, Chin Sing Fun, Hoong-Kun Acta Crystallogr Sect E Struct Rep Online Metal-Organic Papers The asymmetric unit of title compound, [Fe(C(5)H(5))(C(9)H(12)N(3)S)], contains two crystallographically independent molecules, A and B. The two cyclopentadienyl (Cp) rings are parallel to each other in both molecules, forming dihedral angles of 2.3 (3) and 1.0 (3)°, respectively, and adopt an eclipsed conformation. The mean plane of the semicarbazone group is twisted slightly away from the attached Cp ring in both molecules, the dihedral angles between the mean plane and the Cp ring being 15.3 (2) and 10.8 (2)°. The ethyl group in molecule A is coplanar with the mean plane of the semicarbazone group [C—N—C—C torsion angle = −175.2 (4)°], whereas it is nearly perpendicular in molecule B [C—N—C—C torsion angle = 84.8 (6)°]. In the crystal structure, intermolecular N—H⋯S hydrogen bonds link the molecules into dimers. These dimers are further linked into chains via intermolecular C—H⋯S hydrogen bonds. The crystal studied was a non-merohedral twin with a refined ratio of the twin components of 0.265 (2):0.735 (2). International Union of Crystallography 2010-05-22 /pmc/articles/PMC2979492/ /pubmed/21579333 http://dx.doi.org/10.1107/S1600536810018209 Text en © Vikneswaran et al. 2010 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 Vikneswaran, M. R. Teoh, Siang Guan Yeap, Chin Sing Fun, Hoong-Kun Ferrocene-1-carbaldehyde 4-ethylthiosemicarbazone |
title | Ferrocene-1-carbaldehyde 4-ethylthiosemicarbazone |
title_full | Ferrocene-1-carbaldehyde 4-ethylthiosemicarbazone |
title_fullStr | Ferrocene-1-carbaldehyde 4-ethylthiosemicarbazone |
title_full_unstemmed | Ferrocene-1-carbaldehyde 4-ethylthiosemicarbazone |
title_short | Ferrocene-1-carbaldehyde 4-ethylthiosemicarbazone |
title_sort | ferrocene-1-carbaldehyde 4-ethylthiosemicarbazone |
topic | Metal-Organic Papers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2979492/ https://www.ncbi.nlm.nih.gov/pubmed/21579333 http://dx.doi.org/10.1107/S1600536810018209 |
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