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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.

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.

SUBMITTER: Linshoeft J

PROVIDER: S-EPMC4257205 | biostudies-literature | 2014 Oct

REPOSITORIES: biostudies-literature

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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 Julian J Näther Christian C Staubitz Anne A

Acta crystallographica. Section E, Structure reports online 20140927 Pt 10

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 a ...[more]

PMID: 25484713

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