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Crystal structure of 1,3-bis-(4-hexyl-5-iodo-thio-phen-2-yl)-4,5,6,7-tetra-hydro-2-benzo-thio-phene.

Linshoeft J, Näther C, Staubitz A - Acta Crystallogr Sect E Struct Rep Online (2014)

Bottom Line: In one mol-ecule, the dihedral angles between the inner and the two outer thiophene rings are 15.7 (3) and 3.47 (3)°, whereas these values are 4.2 (3) and 11.3 (3)° for the second mol-ecule.Differences are also found in the arrangement of the hexyl chains: in one of the two molecules, both chains are nearly in plane to the central moiety, whereas in the second molecule, only one chain is in plane and the other one is nearly perpendicular to the central moiety.Some of the C atoms are disordered and were refined using a split model with occupancy ratios of 0.65:0.35 and 0.70:0.30 in the two mol-ecules.

View Article: PubMed Central - HTML - PubMed

Affiliation: Otto-Diels-Institut für Organische Chemie, Christian-Albrechts-Universität Kiel, Otto-Hahn-Platz 4, 24118 Kiel, Germany.

ABSTRACT
In the crystal structure of the title compound, C28H36I2S3, a terthio-phene monomer, the central thio-phene unit is arranged anti-coplanar to the two outer thio-phene rings. There are two crystallographically independent mol-ecules in the asymmetric unit, which show different conformations. In one mol-ecule, the dihedral angles between the inner and the two outer thiophene rings are 15.7 (3) and 3.47 (3)°, whereas these values are 4.2 (3) and 11.3 (3)° for the second mol-ecule. Differences are also found in the arrangement of the hexyl chains: in one of the two molecules, both chains are nearly in plane to the central moiety, whereas in the second molecule, only one chain is in plane and the other one is nearly perpendicular to the central moiety. Some of the C atoms are disordered and were refined using a split model with occupancy ratios of 0.65:0.35 and 0.70:0.30 in the two mol-ecules.

No MeSH data available.


Related in: MedlinePlus

: Molecular structure of the first of the two crystallographically independent molecules with labelling and displacement ellipsoids drawn at the 50% probability level. The minor occupied atoms of the disordered sites are drawn with open bonds.
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Fap1: : Molecular structure of the first of the two crystallographically independent molecules with labelling and displacement ellipsoids drawn at the 50% probability level. The minor occupied atoms of the disordered sites are drawn with open bonds.


Crystal structure of 1,3-bis-(4-hexyl-5-iodo-thio-phen-2-yl)-4,5,6,7-tetra-hydro-2-benzo-thio-phene.

Linshoeft J, Näther C, Staubitz A - Acta Crystallogr Sect E Struct Rep Online (2014)

: Molecular structure of the first of the two crystallographically independent molecules with labelling and displacement ellipsoids drawn at the 50% probability level. The minor occupied atoms of the disordered sites are drawn with open bonds.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4257205&req=5

Fap1: : Molecular structure of the first of the two crystallographically independent molecules with labelling and displacement ellipsoids drawn at the 50% probability level. The minor occupied atoms of the disordered sites are drawn with open bonds.
Bottom Line: In one mol-ecule, the dihedral angles between the inner and the two outer thiophene rings are 15.7 (3) and 3.47 (3)°, whereas these values are 4.2 (3) and 11.3 (3)° for the second mol-ecule.Differences are also found in the arrangement of the hexyl chains: in one of the two molecules, both chains are nearly in plane to the central moiety, whereas in the second molecule, only one chain is in plane and the other one is nearly perpendicular to the central moiety.Some of the C atoms are disordered and were refined using a split model with occupancy ratios of 0.65:0.35 and 0.70:0.30 in the two mol-ecules.

View Article: PubMed Central - HTML - PubMed

Affiliation: Otto-Diels-Institut für Organische Chemie, Christian-Albrechts-Universität Kiel, Otto-Hahn-Platz 4, 24118 Kiel, Germany.

ABSTRACT
In the crystal structure of the title compound, C28H36I2S3, a terthio-phene monomer, the central thio-phene unit is arranged anti-coplanar to the two outer thio-phene rings. There are two crystallographically independent mol-ecules in the asymmetric unit, which show different conformations. In one mol-ecule, the dihedral angles between the inner and the two outer thiophene rings are 15.7 (3) and 3.47 (3)°, whereas these values are 4.2 (3) and 11.3 (3)° for the second mol-ecule. Differences are also found in the arrangement of the hexyl chains: in one of the two molecules, both chains are nearly in plane to the central moiety, whereas in the second molecule, only one chain is in plane and the other one is nearly perpendicular to the central moiety. Some of the C atoms are disordered and were refined using a split model with occupancy ratios of 0.65:0.35 and 0.70:0.30 in the two mol-ecules.

No MeSH data available.


Related in: MedlinePlus