Synthesis, crystal structure and Hirshfeld analysis of a new crystalline modification of the radical ion salt octamethylenetetrathiafulvalenium triiodide (OMTTF)I3
Synthesis, crystal structure and Hirshfeld analysis of a new crystalline modification of the radical ion salt octamethylenetetrathiafulvalenium triiodide (OMTTF)I3
Dokument öffnen (1.2MB)Datum der Veröffentlichung
09.10.2018Verlag / herausgebende Einrichtung
IUCrVerlagsort
Chester, EnglandMetadaten
Zur Langanzeige
Zitierbarer Link (Handle URI) 
https://hdl.handle.net/20.500.11811/14333
Inhalt
The reaction between 4,5,6,7-tetrahydro-2-(4,5,6,7-tetrahydro-1,3-benzodithiol-2-ylidene)-1,3-benzodithiole (common name: 4,4′,5,5′,6,6′,7,7′-octahydrodibenzotetrathiafulvalene, OMTTF) and an excess of iodine in tetrahydrofuran (THF) yielded the respective radical organic polyiodide salt, C14H16S4+⋅I3−. The asymmetric unit contains one and a half formula unit of both the cation and the anion, with the half-ions completed through inversion symmetry. The (OMTTF•+) positive charge can be assigned by the bond distances and the planar structure of the C2S2C=CS2C2 central fragment. In the crystal, trimers of triiodide anions are connected through secondary intermolecular I⋅⋅⋅I interactions into almost linear I93− polyanions. The non-centrosymmetric OMTTF radical cations are linked by S⋅⋅⋅S interactions into centrosymmetric dimers, while the centrosymmetric OMTTF cations remain as discrete units. The (OMTTF•+) radical cations and the triiodide anions are linked by weak C—H⋅⋅⋅I and C—H⋅⋅⋅S interactions into a three-dimensional network. This work reports the fourth crystalline modification of the C14H16S4•+⋅I3− salt. The three previous modifications were obtained from a mixture of acetonitrile and toluene [Konarev et al. (2005). Synth. Met. 151, 231–238].
Schlagwörter
crystal structure, synthetic metals, tetrathiafuvalenium radical salt, tetrathiafuvalenium polyiodides
Klassifikation (DDC)
540 ChemieErschienen in
Acta crystallographica. Section E, Crystallographic communications, 2018, volume 74, part 11, S. 1547-1552Erstpublikation
https://doi.org/10.1107/S2056989018013907Bof de Oliveira, Adriano; Beck, Johannes; Daniels, Jörg: Synthesis, crystal structure and Hirshfeld analysis of a new crystalline modification of the radical ion salt octamethylenetetrathiafulvalenium triiodide (OMTTF)I3. In: Acta crystallographica. Section E, Crystallographic communications. 2018, volume 74, part 11, 1547-1552.
Online-Ausgabe in bonndoc: https://hdl.handle.net/20.500.11811/14333
Online-Ausgabe in bonndoc: https://hdl.handle.net/20.500.11811/14333
@article{handle:20.500.11811/14333,
author = {{Adriano Bof de Oliveira} and {Johannes Beck} and {Jörg Daniels}},
title = {Synthesis, crystal structure and Hirshfeld analysis of a new crystalline modification of the radical ion salt octamethylenetetrathiafulvalenium triiodide (OMTTF)I3},
publisher = {IUCr},
year = 2018,
month = oct,
journal = {Acta crystallographica. Section E, Crystallographic communications},
volume = 2018, volume 74,
number = part 11,
pages = 1547--1552,
note = {The reaction between 4,5,6,7-tetrahydro-2-(4,5,6,7-tetrahydro-1,3-benzodithiol-2-ylidene)-1,3-benzodithiole (common name: 4,4′,5,5′,6,6′,7,7′-octahydrodibenzotetrathiafulvalene, OMTTF) and an excess of iodine in tetrahydrofuran (THF) yielded the respective radical organic polyiodide salt, C14H16S4+⋅I3−. The asymmetric unit contains one and a half formula unit of both the cation and the anion, with the half-ions completed through inversion symmetry. The (OMTTF•+) positive charge can be assigned by the bond distances and the planar structure of the C2S2C=CS2C2 central fragment. In the crystal, trimers of triiodide anions are connected through secondary intermolecular I⋅⋅⋅I interactions into almost linear I93− polyanions. The non-centrosymmetric OMTTF radical cations are linked by S⋅⋅⋅S interactions into centrosymmetric dimers, while the centrosymmetric OMTTF cations remain as discrete units. The (OMTTF•+) radical cations and the triiodide anions are linked by weak C—H⋅⋅⋅I and C—H⋅⋅⋅S interactions into a three-dimensional network. This work reports the fourth crystalline modification of the C14H16S4•+⋅I3− salt. The three previous modifications were obtained from a mixture of acetonitrile and toluene [Konarev et al. (2005). Synth. Met. 151, 231–238].},
url = {https://hdl.handle.net/20.500.11811/14333}
}
author = {{Adriano Bof de Oliveira} and {Johannes Beck} and {Jörg Daniels}},
title = {Synthesis, crystal structure and Hirshfeld analysis of a new crystalline modification of the radical ion salt octamethylenetetrathiafulvalenium triiodide (OMTTF)I3},
publisher = {IUCr},
year = 2018,
month = oct,
journal = {Acta crystallographica. Section E, Crystallographic communications},
volume = 2018, volume 74,
number = part 11,
pages = 1547--1552,
note = {The reaction between 4,5,6,7-tetrahydro-2-(4,5,6,7-tetrahydro-1,3-benzodithiol-2-ylidene)-1,3-benzodithiole (common name: 4,4′,5,5′,6,6′,7,7′-octahydrodibenzotetrathiafulvalene, OMTTF) and an excess of iodine in tetrahydrofuran (THF) yielded the respective radical organic polyiodide salt, C14H16S4+⋅I3−. The asymmetric unit contains one and a half formula unit of both the cation and the anion, with the half-ions completed through inversion symmetry. The (OMTTF•+) positive charge can be assigned by the bond distances and the planar structure of the C2S2C=CS2C2 central fragment. In the crystal, trimers of triiodide anions are connected through secondary intermolecular I⋅⋅⋅I interactions into almost linear I93− polyanions. The non-centrosymmetric OMTTF radical cations are linked by S⋅⋅⋅S interactions into centrosymmetric dimers, while the centrosymmetric OMTTF cations remain as discrete units. The (OMTTF•+) radical cations and the triiodide anions are linked by weak C—H⋅⋅⋅I and C—H⋅⋅⋅S interactions into a three-dimensional network. This work reports the fourth crystalline modification of the C14H16S4•+⋅I3− salt. The three previous modifications were obtained from a mixture of acetonitrile and toluene [Konarev et al. (2005). Synth. Met. 151, 231–238].},
url = {https://hdl.handle.net/20.500.11811/14333}
}
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