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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...

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Detalles Bibliográficos
Autores principales: Vikneswaran, M. R., Teoh, Siang Guan, Yeap, Chin Sing, Fun, Hoong-Kun
Formato: Texto
Lenguaje:English
Publicado: International Union of Crystallography 2010
Materias:
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).
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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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